成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart 0 Sign in  

[ CAS No. 20970-75-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20970-75-6
Chemical Structure| 20970-75-6
Structure of 20970-75-6 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 20970-75-6 ]

Related Doc. of [ 20970-75-6 ]

Alternatived Products of [ 20970-75-6 ]
Product Citations

Product Details of [ 20970-75-6 ]

CAS No. :20970-75-6 MDL No. :MFCD00190585
Formula : C7H6N2 Boiling Point : -
Linear Structure Formula :C5H3N(CH3)CN InChI Key :WBXZCDIZXWDPBL-UHFFFAOYSA-N
M.W : 118.14 Pubchem ID :819928
Synonyms :

Calculated chemistry of [ 20970-75-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.92
TPSA : 36.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.61 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 2.71 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.423 mg/ml ; 0.00358 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 20970-75-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20970-75-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 20970-75-6 ]

[ 20970-75-6 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 1003-73-2 ]
  • [ 77-78-1 ]
  • [ 1620-77-5 ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • 2
  • [ 1003-73-2 ]
  • [ 74-88-4 ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • 3
  • [ 151-50-8 ]
  • [ 86488-30-4 ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • 4
  • [ 20970-75-6 ]
  • [ 74-88-4 ]
  • [ 85279-30-7 ]
  • 5
  • [ 20970-75-6 ]
  • [ 116986-13-1 ]
YieldReaction ConditionsOperation in experiment
65% With N-Bromosuccinimide; In tetrachloromethane; for 16h;Reflux; EXAMPLE 75; N-Cl-chloro-S-Cl^-naphthyridin-delta-y^pyridin-S-yl)^- fluorobenzenesulfonamide; (1) 3-(bromomethyl)picolinonitrile.; (Some starting materials may be obtained from TCI America, Wellesley, MA) To a 100 mL round-bottomed flask was added 3- methylpicolinonitrile (2.36 g, 20.0 mmol), NBS (7.82 g, 43.9 mmol), and CCl4 (50 mL). The reaction mixture was stirred at reflux for 16 h. The mixture was cooled to room temperature. The solid was filtered and washed with 50% EtOAc/hexanes. The solvent was removed in vacuo and the residue was purified by silica gel chromatography, eluting with 30% EtOAc/hexane to give 3- (bromomethyl)picolinonitrile (2.56 g, 65.0% yield). MS (ESI pos. ion) m/z calc'd for CvH5BrN2: 196.0, 198.0; found 197.0, 199.0. 1H NMR (300 MHz, CHLOROFORM-;/) delta ppm 4.64 (s, 2 H) 7.54 (dd, J=8.04, 4.68 Hz, 1 H) 7.92 (dd, J=8.04, 1.61 Hz, 1 H) 8.66 (dd, J=4.75, 1.53 Hz, 1 H)
63% With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane;Reflux; A mixture of 3-methylpicolinonitrile (2 g, 16.9 mmol, 1.0 eq), NBS (3 g, 16.9 mmol, 1.0 eq) and BPO (41 1 mg, 1.7 mmol, 0.1 eq) in CCU (30 mL) was refluxed and stirred overnight. Then the mixture was cooled to rt and concentrated. The residue was diluted with water (50 mL), extracted with DCM (50 mLx3). The combined organic layers were washed with brine (20 mL), dried over anhydrous Na2S04 and concentrated. The residue was purified on silica gel column (PE/EtOAc = 5/1) to afford 3-(bromomethyl)picolinonitrile as a brown solid (2.1 g, 63%).
46% With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; at 80℃; for 2h; EXAMPLE 1; 3-Cycloheptyl-8-((2,6-dichlorophenoxy)methyl)H-imidazo[1,5-a]pyridine; Compound 1A: 3-(Bromomethyl)picolinonitrile To a solution of 3-methylpicolinonitrile (660 mg, 5.6 mmol) in 20 mL of carbon tetrachloride was added NBS (1 g, 5.6 mmol) and dibenzoyl peroxide (200 mg, 0.83 mmol) at RT. The reaction mixture was heated at 80 C. for 2 hr, and then cooled to RT. The resulting solid was filtered off, and the filtrate was concentrated under reduced pressure to provide a residue. The residue was diluted with ethyl acetate, washed with water, dried over Na2SO4 and concentrated under reduced pressure to provide crude material. The crude material was purified via silica gel chromatography (10% ethyl acetate in hexanes) to provide compound 1A (510 mg, 46%) as a pale yellow oil. HPLC Rt (Method A): 1.72 min. LC/MS (m/z)=197 (M+H)+.
37% With N-Bromosuccinimide; carbonic acid dimethyl ester; dibenzoyl peroxide; at 87℃; for 5h; To a 500 mL single-neck round bottom flash fitted with a reflux condenser and a nitrogen outlet was added 10.1 g (86 mmol) 3-methylpicolinonitrile, 200 mL dimethyl carbonate, 18.2 g (103 mmol) N-bromosuccinimide and 2.1 g (8.5 mmol) benzoyl peroxide. The resulting reaction mixture was heated to 87 C and stirred for 5 h. Following this duration, the reaction mixture was cooled to ambient temperature and filtered, and the solid was rinsed with Et20. DCM was subsequently added to the filtrate and the resulting mixture was filtered. The combined organics were concentrated and the resulting semi-solid was purified by silica gel chromatography (2 x 330 g column, 5-35% EtOAc/Hexane) followed by reverse-phase HPLC (Waters Xbridge Prep C18 10 muetatauiota OBD, 50 x 250 mm column) to afford the title compound as a yellow solid (6.3 g, 32.0 mmol, 37% yield). LC-MS m/z 196.8 (M+H)+, 0.60 min (ret. time).
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In 1,2-dichloro-ethane; for 2h;Reflux; General procedure: General Procedure for the Preparation of 7-Aza-5,6-dihydro-5-oxo-11H-indeno[1,2-c]isoquinolines 12-14 [0111] 3-Methylpicolonitrile (10, 3.0-4.0 g, 25.4-33.9 mmol, 1 equiv), NBS (6.78-9.04 g, 38.1-50.8 mmol, 1.5 equiv), and AIBN (0.42-0.56 g, 2.5-3.4 mmol, 0.1 equiv) were diluted with 1,2-dichloroethane (80-100 mL), and the reaction mixture was heated at reflux for 2 h. The reaction mixture was concentrated to half its original volume, filtered, and the filtrate was concentrated to dryness to provide crude 11. Compound 11 was diluted with acetonitrile (100-125 mL). The appropriate homophthalic anhydride (5, 6, or 7, 6.8-12.4 g, 41.9-55.9 mmol, 1.65 equiv) was added, followed by triethylamine (18-24 mL, 127.0-169.5 mmol, 5 equiv), and the solution was heated at reflux for 10 h. The solution was allowed to cool to room temperature, and the precipitate was filtered and washed with hot acetonitrile (2×35 mL) to provide the described compound.

  • 6
  • [ 151-50-8 ]
  • [ 87117-12-2 ]
  • [ 1620-77-5 ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • 7
  • [ 151-50-8 ]
  • [ 86488-30-4 ]
  • aqueous dioxane [ No CAS ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • 8
  • [ 151-50-8 ]
  • [ 87117-12-2 ]
  • aqueous dioxane [ No CAS ]
  • [ 1620-77-5 ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • 10
  • [ 20970-75-6 ]
  • aza(bis)isobutyronitrile (ABIN) [ No CAS ]
  • [ 116986-13-1 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In tetrachloromethane; A. 2-CYANO-3-(BROMOMETHYL)PYRIDINE STR155 Combine 2-cyano-3-methylpyridine (11.8 g), N-bromosuccinimide (NBS) (26.8 g, 1.5 eq.) and aza(bis)isobutyronitrile (ABIN) (180 mg) in dry CCl4 (300 mL). Reflux the mixture overnight. Pour the mixture into water, basify with NaOH and extract with CH2 Cl2. Wash the organic portion with water, dry (Na2 SO4), filter and concentrate to obtain a liquid. Chromatograph the product, eluding with 30% diethyl ether in hexanes. Combine the appropriate fractions to obtain the mono bromo compound (5.01 g) as a yellowish solid: m.p. 41.5-42.5 C.
With N-Bromosuccinimide; In tetrachloromethane; A. 2-CYANO-3-(BROMOMETHYL)PYRIDINE STR39 Combine 2-cyano-3-methylpyridine (11.8 g), N-bromosuccinimide (NBS) (26.8 g, 1.5 eq.) and aza(bis)isobutyronitrile (ABIN) (180 mg) in dry CCl4 (300 mL). Reflux the mixture overnight. Pour the mixture into water, basify with NaOH and extract with CH2 Cl2. Wash the organic portion with water, dry (Na2 SO4), filter and concentrate to obtain a liquid. Chromatograph the product, eluding with 30% diethyl ether in hexanes. Combine the appropriate fractions to obtain the mono-bromo compound (5.01 g) as a yellowish solid: m.p. 41.5-42.5 C.
With N-Bromosuccinimide; In tetrachloromethane; A. 2-Cyano-3-(bromomethyl)pyridine STR26 Combine 2-cyano-3-methylpyridine (11.8 g), N-bromo-succinimide (NBS) (26.8 g, 1.5 eq.) and aza(bis)isobutyronitrile (ABIN) (180 mg) in dry CCl4 (300 mL). Reflux the mixture overnight. Pour the mixture into water, basify with NaOH and extract with CH2 Cl2. Wash the organic portion with water, dry (Na2 SO4), filter and concentrate to obtain a liquid. Chromatograph the product, eluding with 30% diethyl ether in hexanes. Combine the appropriate fractions to obtain the mono bromo compound (5.01 g) as a yellowish solid: m.p. 41.5-42.5 C.
  • 11
  • [ 20970-75-6 ]
  • N-Bromosuccinimide ("NBS") [ No CAS ]
  • aza(bis)isobutyronitrile ("ABIN") [ No CAS ]
  • [ 116986-13-1 ]
YieldReaction ConditionsOperation in experiment
In tetrachloromethane; A. 2-Cyano-3-(bromomethyl)pyridine STR62 Combine 2-cyano-3-methylpyridine (11.8 g), N-bromosuccinimide ("NBS") (26.8 g, 1.0 eq) and aza(bis)isobutyronitrile ("ABIN") (180 mg) in dry CCl4 (300 ml). Reflux the mixture. Pour the mixture into water, basify with NaOH and extract with CH2 Cl2. Wash the organic portion with water, dry, filter and concentrate to obtain a liquid. Chromatograph the product, eluding with diethyl ether/hexane (30%). Combine the appropriate fractions to obtain the mono bromo compound (5.01 g) as a yellowish solid.
  • 12
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
  • [ 4637-24-5 ]
  • [ 80935-76-8 ]
YieldReaction ConditionsOperation in experiment
With pyrrolidine; In N,N-dimethyl-formamide; at 130℃; for 16h;Inert atmosphere; [00305] A round bottom flask was charged with <strong>[7584-05-6]3-methylpyridine-4-carbonitrile</strong> (52 g, 440 mmol), anhydrous NN-dimethylformamide (100 niL), NN-dimethylformamide dimethylacetal (; 314 g,2644 mmol) and pyrrolidine (31 g, 440 mmol) under an inert atmosphere and heated at 130 C for 16 hours. After completion of the reaction (TLC), the reaction was treated with ice-cold water (300 mL) and then extracted with ethylacetete (3 x 500 mL). The combined organic layers were dried over anhydrous sodium sulfate and the solvent was removed to get 72 g of the desired product (mixture of 2- and 4- isomers) which was used as such in the next step without further purification. MS: 174 [M+H]+ = 174
  • 13
  • [ 773837-37-9 ]
  • [ 1104027-41-9 ]
  • [ 7584-05-6 ]
  • [ 20970-75-6 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; at 50℃; [00304] A round bottom flask was charged with N-ethoxy-3-methylpyridinium iodide (74.00 g,536 mmol), potassium carbonate (148.00 g, 1072 mmol) and water (350 mL). To this was slowly added a solution of sodium cyanide (49.9 g, 1018 mmol) in water (200 mL) over a period of 30 min. The resultant reaction mixture was heated to 50 0C for 2 hours. After completion of the reaction (TLC), the reaction mixture was extracted with ethyl acetate (3 x 500 mL). The combined organic layers were dried over anhydrous sodium sulfate and the solvent was removed under reduced pressure to obtain 28.5 g of the <n="58"/>product (mixture of 2- and 4- isomers) which was used in the next step without further purification. MS:[M+H]+= 1 19
  • 14
  • [ 20970-75-6 ]
  • [ 878207-92-2 ]
  • 15
  • [ 20970-75-6 ]
  • [ 1201924-31-3 ]
  • 16
  • [ 20970-75-6 ]
  • [ 59718-84-2 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 20970-75-6 ]

Nitriles

Chemical Structure| 26947-41-1

[ 26947-41-1 ]

3-Isoquinolinecarbonitrile

Similarity: 0.85

Chemical Structure| 55338-73-3

[ 55338-73-3 ]

5-Amino-2-pyridinecarbonitrile

Similarity: 0.80

Chemical Structure| 2893-33-6

[ 2893-33-6 ]

Pyridine-2,6-dicarbonitrile

Similarity: 0.80

Chemical Structure| 39965-81-6

[ 39965-81-6 ]

2,6-Dimethylisonicotinonitrile

Similarity: 0.78

Chemical Structure| 1531-18-6

[ 1531-18-6 ]

2-Ethylisonicotinonitrile

Similarity: 0.78

Related Parent Nucleus of
[ 20970-75-6 ]

Pyridines

Chemical Structure| 55338-73-3

[ 55338-73-3 ]

5-Amino-2-pyridinecarbonitrile

Similarity: 0.80

Chemical Structure| 2893-33-6

[ 2893-33-6 ]

Pyridine-2,6-dicarbonitrile

Similarity: 0.80

Chemical Structure| 39965-81-6

[ 39965-81-6 ]

2,6-Dimethylisonicotinonitrile

Similarity: 0.78

Chemical Structure| 1531-18-6

[ 1531-18-6 ]

2-Ethylisonicotinonitrile

Similarity: 0.78

Chemical Structure| 66093-07-0

[ 66093-07-0 ]

5,6-Dimethylpyridin-3-amine

Similarity: 0.76

; ;