2-Methyl-1H-indole-5-carboxylic Acid - CAS 496946-80-6
Catalog: |
BB026796 |
Product Name: |
2-Methyl-1H-indole-5-carboxylic Acid |
CAS: |
496946-80-6 |
Synonyms: |
2-methyl-1H-indole-5-carboxylic acid; 2-methyl-1H-indole-5-carboxylic acid |
IUPAC Name: | 2-methyl-1H-indole-5-carboxylic acid |
Description: | 2-Methyl-1H-indole-5-carboxylic Acid (CAS# 496946-80-6) is a useful research chemical. |
Molecular Weight: | 175.18 |
Molecular Formula: | C10H9NO2 |
Canonical SMILES: | CC1=CC2=C(N1)C=CC(=C2)C(=O)O |
InChI: | InChI=1S/C10H9NO2/c1-6-4-8-5-7(10(12)13)2-3-9(8)11-6/h2-5,11H,1H3,(H,12,13) |
InChI Key: | STRAEOQKYFMDMG-UHFFFAOYSA-N |
LogP: | 2.17450 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-2021024787-A | Heterocyclic compound | 20190731 |
WO-2021020585-A1 | Heterocyclic compound | 20190731 |
WO-2021020586-A1 | Heterocyclic compound | 20190731 |
US-2020361920-A1 | Isoxazole derivatives as fxr agonists and methods of use thereof | 20190513 |
WO-2020027225-A1 | Heterocyclic compound | 20180731 |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 175.063328530 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 175.063328530 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 53.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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