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[ CAS No. 383132-31-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 383132-31-8
Chemical Structure| 383132-31-8
Structure of 383132-31-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 383132-31-8 ]

CAS No. :383132-31-8 MDL No. :MFCD02664433
Formula : C9H5BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KNMMKGRZJTYUGJ-UHFFFAOYSA-N
M.W : 274.50 Pubchem ID :3292932
Synonyms :

Calculated chemistry of [ 383132-31-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.97
TPSA : 53.09 Ų

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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0283 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (Ali) : -4.02
Solubility : 0.0263 mg/ml ; 0.000096 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0206 mg/ml ; 0.0000752 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.7

Safety of [ 383132-31-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 383132-31-8 ]

* 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 [ 383132-31-8 ]

[ 383132-31-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 27757-85-3 ]
  • [ 383132-31-8 ]
  • [ 1121056-60-7 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In N,N-dimethyl-formamide; at 20.0℃; for 0.5h; A mixture of <strong>[383132-31-8]5-bromo-7-chloroindole-2-carboxylic acid</strong> (1.02 g, 3.71 mmol), 2- thiophenemethylamine (418.5 muL, 4.08 mmol), N, N-di-isopropylethylamine (1.94 mL, 11.12 mmol), and PyBroP (1.90 g, 4.08 mmol) was stirred in DMF (15 mL) at room temperature for 30 min. The mixture was diluted with EtOAc (150 mL) and washed successively with 2N HCl (2 x 50 mL), saturated aqueous NaHCO3 (50 mL), and brine (50 mL). The organic phase was dried (MgSO4), and filtered through a small pad of silica gel. Concentration of the solvent gave 5-bromo-7-chloro-lH-indole-2-carboxylic acid (thiophen-2-ylmethyl)-amide (1.50 g) as a white solid which was used for the next step without further purification. 1H NMR (d6-DMSO, 300 MHz) delta 4.67 (d, 2H, J - 5.9 Hz), 6.97 (dd, IH, J = 3.5, 5 Hz), 7.06 (dd, IH, J = 1.2, 3.5 Hz), 7.19 (s, IH), 7.41 (dd, IH, J = 1.2, 5 Hz), 7.46 (d, IH, J = 1.5 Hz), 7.86 (d, IH, J = 1.5 Hz), 9.21 (t, IH, J = 5.9 Hz), 1 1.98 (s, IH); MS (ESI) m/z = 368.9, 370.9 (MH+).
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