1-methyl-1H-indole-5-carboxylic acid

• ChemBase ID: 58664
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(ccc2c(c1)ccn2C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H9NO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-6H,1H3,(H,12,13)
• InChIKey: UHQAIJFIXCOBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-methylindole-5-carboxylic acid
• Synonyms: 1-Methyl-1H-indole-5-carboxylic acid; 5-Carboxy-1-methyl-1H-indole; 1-Methyl-1H-indole-5-carboxylic acid 97%

Database IDs

• CAS Number: 186129-25-9
• MDL Number: MFCD03839859
• PubChem SID: 162063427
• PubChem CID: 7015601

CALCULATED PROPERTIES

• Acid pKa: 3.6313815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.088191256
• LogD (pH = 7.4): -1.3785627
• Log P: 1.9532667
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 19.617249 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223.5°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 96%