1-methyl-1H-indole-6-carboxylic acid

• ChemBase ID: 58659
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(cc2c(c1)ccn2C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)
• InChIKey: DJQOGNYSBOIJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 1-methylindole-6-carboxylic acid
• Synonyms: 1-Methyl-1H-indole-6-carboxylic acid; 6-Carboxy-1-methyl-1H-indole; 1-Methyl-1H-indole-6-carboxylic acid 97%

Database IDs

• CAS Number: 202745-73-1
• MDL Number: MFCD08690250
• PubChem SID: 162063422
• PubChem CID: 19819261

CALCULATED PROPERTIES

• Acid pKa: 3.9020712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.079457976
• LogD (pH = 7.4): -1.3818483
• Log P: 1.9532667
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 19.62083 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196.5-197.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%