3-bromo-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 43157
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1(n(c2c(c1Br)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(Br)c2c(n1C)cccc2
• InChI: InChI=1S/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: IJYYDLASNYBAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-1-methylindole-2-carboxylic acid
• Synonyms: 3-Bromo-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 499983-77-6
• MDL Number: MFCD11099656
• PubChem SID: 162047920
• PubChem CID: 15290332

CALCULATED PROPERTIES

• Acid pKa: 3.2866988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44655025
• LogD (pH = 7.4): -0.7868635
• Log P: 2.6420205
• Molar Refractivity: 56.7977 cm^3
• Polarizability: 22.415367 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C; 206 - 208 (dec) °C; 206-208°C(dec)
• Hydrophobicity(logP): 2.763

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%