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CAS No. : | 16136-58-6 | MDL No. : | MFCD00005801 |
Formula : | C10H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MAHAMBLNIDMREX-UHFFFAOYSA-N |
M.W : | 175.18 | Pubchem ID : | 27695 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.16 |
TPSA : | 42.23 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 1.62 |
Log Po/w (XLOGP3) : | 2.0 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 1.38 |
Log Po/w (SILICOS-IT) : | 1.3 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.63 |
Solubility : | 0.408 mg/ml ; 0.00233 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.537 mg/ml ; 0.00307 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.21 |
Solubility : | 1.07 mg/ml ; 0.0061 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.3 |
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 |
---|---|---|
91% | Stage #1: With lithium hydroxide; water In tetrahydrofuran at 23℃; Stage #2: With hydrogenchloride In water |
To a solution of 1-methyl-1H-indole-2-carboxylic acid methyl ester (250 mg, 1.32 mmol) in THF/H2O (2:1, 15 mL) at 23° C. was added LiOH.H2O (291 mg, 6.94 mmol) and the reaction mixture was stirred overnight. The reaction mixture was concentrated in vacuo and partitioned between H2O (100 mL) and ethyl ether (100 mL). The aqueous layer was acidified to pH 2-3 with 1.0 N HCl, then extracted with ethyl acetate (2.x.100 mL). The organic layer was dried (MgSO4) and concentrated to yield 1-methyl-1H-indole-2-carboxylic acid (210 mg, 91percent). |
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