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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.7 |
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: |
* 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.
Yield | Reaction Conditions | Operation 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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