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[ CAS No. 26093-31-2 ] {[proInfo.proName]}

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Chemical Structure| 26093-31-2
Chemical Structure| 26093-31-2
Structure of 26093-31-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26093-31-2 ]

CAS No. :26093-31-2 MDL No. :MFCD00006868
Formula : C10H9NO2 Boiling Point : No data available
Linear Structure Formula :O(C9H4O)(CH3)(NH2) InChI Key :GLNDAGDHSLMOKX-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :92249
Synonyms :

Calculated chemistry of [ 26093-31-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.85
TPSA : 56.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.574 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.763 mg/ml ; 0.00435 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0405 mg/ml ; 0.000231 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 26093-31-2 ]

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

Application In Synthesis of [ 26093-31-2 ]

* 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 [ 26093-31-2 ]

[ 26093-31-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 26093-31-2 ]
  • [ 6404-26-8 ]
  • [ 233691-67-3 ]
YieldReaction ConditionsOperation in experiment
65% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 0 - 60℃; for 24h; Dipeptide 47 was synthesized by following the above general procedure for HATU peptide coupling (0 - 60C) for 12 hours and purified by silica gel column (0226) chromatography (EtOAc: Hexane - 3: 1) as a white solid (yield: 65%). lH NMR (400 MHz, CDC13) delta ppm: 9.34 (bs, 1 H), 7.69 (s, 1 H), 7.55 - 7.36 (m, 2 H), 6.79 (bs, 1 H), 5.55 (d, J = 7.2 Hz, 1 H), 4.41 - 4.16 (m, 1 H), 3.35 - 3.26 (m, 2 H), 2.39 (s, 3 H), 2.07 (s, 3 H), 2.00 - 1.87 (m, 1 H), 1.74 (dd, J = 4.9, 13.5 Hz, 1 H), 1.65 - 1.54 (m, 3 H), 1.53 - 1.47 (m, 1 H), 1.45 (s, 9 H), 1.30 - 1.20 (m, 1 H), 1.20 - 1.11 (m, 1 H). MS (ESI): found: [M + Na]+, 468.4.
With triethylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 2h; To a solution of 8w in DMF at room temperature was added 7-amino-4-methyl- 2H-chromen-2-one, HATU and triethylamine. The reaction was stirred at room temperature for 2 h. A saturated solution of sodium bicarbonate was added. The product was extracted with ethyl acetate. The combined organic layers were washed with water, dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude residue was purified by prep-HPLC to afford 9w.
With HATU; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 2h; To a solution of 8w in DMF at room temperature was added 7-amino-4-methyl-2H-chromen-2-one, HATU and triethy247lamine. The reaction was stirred at room temperature for 2 h. A saturated solution of sodium bicarbonate was added. The product was extracted with ethyl acetate. The combined organic layers were washed with water, dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude residue was purified by prep-HPLC to afford 9w
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 2h; To a solution of 8w in DMF at room temperature was added 7-amino-4-methyl-2H-chromen-2-one, HATU and triethylamine. The reaction was stirred at room temperature for 2 h. A saturated solution of sodium bicarbonate was added. The product was extracted with ethyl acetate. The combined organic layers were washed with water, dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude residue was purified by prep-HPLC to afford 9w.

  • 2
  • [ 117-21-5 ]
  • [ 26093-31-2 ]
  • 3-chloro-2-((4-methyl-2-oxo-2H-chromene-7-yl)carbamoyl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In dichloromethane; at 30℃; for 3h; 3-Chlorophthalic anhydride (182.5 mg) was dispersed in 1.2 ml of anhydrous dichloromethane and 1 ml of anhydrous tetrahydrofuran. At 30C, (A-5)-NH2( 175mg) and stirred for 3h. Filter the resulting sediment,It was washed with petroleum ether and ethyl acetate to obtain 292 mg of white solid.The yield was 82%.
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