2-(6-bromo-1H-indol-3-yl)acetic acid

• ChemBase ID: 239517
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1(c2c([nH]c1)cc(cc2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14)
• InChIKey: BSYVHEMZTXJMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (6-bromo-1H-indol-3-yl)acetic acid
• Synonyms: 2-(6-bromo-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 152213-66-6
• MDL Number: MFCD09954810
• PubChem SID: 164295427
• PubChem CID: 22485713

CALCULATED PROPERTIES

• Acid pKa: 3.521813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50781447
• LogD (pH = 7.4): -0.89024705
• Log P: 2.4785087
• Molar Refractivity: 56.0749 cm^3
• Polarizability: 22.492334 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%; 95+%