1-methyl-1H-indole-4-carboxylic acid

• ChemBase ID: 58708
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1ccc2c(c1C(=O)O)ccn2C
• Canonical SMILES: OC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3,(H,12,13)
• InChIKey: FUPJJUHCLDXVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-methylindole-4-carboxylic acid
• Synonyms: 1-Methyl-1H-indole-4-carboxylic acid; 1-Methyl-1H-indole-4-carboxylic acid 95%

Database IDs

• CAS Number: 90924-06-4
• MDL Number: MFCD08435874
• PubChem SID: 162063471
• PubChem CID: 14987287

CALCULATED PROPERTIES

• Acid pKa: 3.5376744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.038779493
• LogD (pH = 7.4): -1.3965923
• Log P: 1.9532667
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 19.623127 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C; 243-245°C
• Hydrophobicity(logP): 2.468

Safety Information

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

Product Information

• Purity: 95%