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[ CAS No. 42885-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 42885-14-3
Chemical Structure| 42885-14-3
Structure of 42885-14-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42885-14-3 ]

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Product Details of [ 42885-14-3 ]

CAS No. :42885-14-3 MDL No. :MFCD00673151
Formula : C7H6N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VDWQWOXVBXURMT-UHFFFAOYSA-N
M.W : 118.14 Pubchem ID :637838
Synonyms :

Calculated chemistry of [ 42885-14-3 ]      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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 2.6 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 5.96 mg/ml ; 0.0505 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 : 1.32

Safety of [ 42885-14-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 42885-14-3 ]

* 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 [ 42885-14-3 ]

[ 42885-14-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 42885-14-3 ]
  • [ 75-16-1 ]
  • [ 42972-46-3 ]
YieldReaction ConditionsOperation in experiment
30% In tetrahydrofuran; diethyl ether; for 2.0h;Heating / reflux; Synthesis of N-(2-methyl-5-nitrophenyl)-4-(5-methylpyridin-3-yl)pyrimidin-2-amine 21; 5-Methyl-nicotinonitrile (2.08 g, 17.6 mmol) is heated at reflux in dry THF (20 mL) with MgMeBr (3 M solution in Et2O, 10 mL, 30 mmol) for 2 h. After cooling down, aq. Na2CO3 is added slowly to quench the reaction. Extractions with DCM affords the crude <n="33"/>mixture which is purified by silica gel chromatography to yield l-(5-methyl-pyridin-3-yl)- ethanone 18 (0.7 g, 30 %). LC/MS (m/z) (M+l)+: 136.1.
  • 2
  • [ 42885-14-3 ]
  • [ 2734-70-5 ]
  • N-(2,6-dimethoxyphenyl)-5-methylnicotinimidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With trimethylsilyl trifluoromethanesulfonate; In toluene; at 0 - 110℃; for 48h; To a solution of <strong>[2734-70-5]2,6-dimethoxyaniline</strong> (0.51 g, 3.3 mmol) and 5-methylnicotinonitrile (0.39 g, 3.3 mmol) in toluene (10 ml) at 0 C. was added dropwise TMS-OTf (1.2 ml, 6.5 mmol). The resulting mixture was stirred at 0 C. for 10 min and heated to 110 C. for 2 days. The reaction mixture was cooled to 0 C., quenched with 1N HCl (10 mL) solution and diluted with EtOAc. The organic layer was washed with 1N HCl solution and dried over sodium sulfate, decanted and concentrated to give a brown oil. The residue was added to a silica gel (40 g) column and was eluted with 0-100% 1% Et3N/EtOAc in DCM. Collected fractions to give Compound 7a (0.65 g, 73% yield) as an off white solid. MS m/z=272.2 (M+H). 1H NMR (500 MHz, CHLOROFORM-d) δ 8.90 (s, 1H), 8.56 (s, 1H), 8.24 (s, 1H), 7.07 (t, J=8.3 Hz, 1H), 6.68 (d, J=8.3 Hz, 2H), 4.76 (br s, 2H), 3.84 (s, 6H), 2.43 (s, 3H).
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