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[ CAS No. 773873-77-1 ] {[proInfo.proName]}

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Chemical Structure| 773873-77-1
Chemical Structure| 773873-77-1
Structure of 773873-77-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 773873-77-1 ]

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Product Details of [ 773873-77-1 ]

CAS No. :773873-77-1 MDL No. :MFCD06203728
Formula : C10H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MFOKOKHNSVUKON-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :285091
Synonyms :

Calculated chemistry of [ 773873-77-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.28
TPSA : 42.09 ?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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.103 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.192 mg/ml ; 0.000754 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0155 mg/ml ; 0.0000608 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.6

Safety of [ 773873-77-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 773873-77-1 ]

* 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 [ 773873-77-1 ]

[ 773873-77-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 10406-06-1 ]
  • [ 773873-77-1 ]
YieldReaction ConditionsOperation in experiment
62% With sulfuric acid; for 5h;Reflux; General procedure: 4 g of 5-substituted indole- 3- carboxylic acids was dissolved in 10 volumes(400 mL) of methanol and catalytic amount of conc.H2SO4 was added slowly. The total reaction mixture was refluxed over 5 h time period and the reaction mixture was cooled to room temperature slowly. Now ice cold water was added and the yellow color solid was filtered. This solid was recrystallized from ethanol yielded 5 -substituted -3- carbomethoxyindoles 12a-b. Methyl-5-bromo-1H-indole-3-carboxylate (12b) yellow color solid. yield 62%. m.p: 210-212 C; IR (KBr): 3213, 3114, 2929, 1745 cm-1; 1H NMR (400 MHz, CDCl3): delta 3.93 (3H, s, -OCH3), 7.28 (1H, d, J = 8.8 Hz, Ar-H),7.35 (1H, m, Ar-H), 7.91 (1H, d, J = 2.8 Hz, Ar-H), 8.32 (1H, s, Ar-H), 8.67 (1H, s, -NH) ppm; 13C NMR (400 MHz, CDCl3+ DMSO-d6): delta 49.93, 105.91, 112.88, 113.75, 122.40, 124.26, 126.65, 131.89, 134.33, 164.13 ppm; HRMS calculated for C10H9NO2Br: 253.98112; found: 253.98102.
62% With sulfuric acid;Reflux; General procedure: 4 g of 5-substituted indole e 3 e carboxylic acids were dissolvedin 10 vol (400 mL) of methanol and a catalytic amount of conc.H2SO4 was added slowly. The reaction mixture was refluxed for 5 hand then cooled to room temperature. Ice cold water was addedand the product was filtered when yellow colored solid was obtained.This solid on recrystallization from ethanol yielded 5 esubstituted -3- carbomethoxy indoles 21a-21b.
With thionyl chloride; at 20℃; for 12h; To a solution of <strong>[10406-06-1]5-bromo-1H-indole-3-carboxylic acid</strong> (5.2 g) in MeOH (50 mL) is added dropwise thionylchloride (3.15 mL). The mixture is stirred for 12 h at room temperature. The solvent is evaporated in vacuo and the residue triturated with diethylether. The precipitate is collected by filtration to give the title compound. LC (Method 1): tR=0.94 min; Mass spectrum (ESI1): m/z=254/256 (Br) [M+H]+.
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