6-bromo-1H-indole-4-carboxylic acid

• ChemBase ID: 286956
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: O=C(c1cc(Br)cc2c1cc[nH]2)O
• Canonical SMILES: Brc1cc(C(=O)O)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)
• InChIKey: LIXZNRVUWPYCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-1H-indole-4-carboxylic acid
• Synonyms: 6-Bromo-1H-indole-4-carboxylic acid

Database IDs

• CAS Number: 898746-91-3
• PubChem SID: 180672487
• PubChem CID: 24728916

CALCULATED PROPERTIES

• Acid pKa: 3.3998482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.41062433
• LogD (pH = 7.4): -0.9046107
• Log P: 2.4983432
• Molar Refractivity: 52.0235 cm^3
• Polarizability: 20.658922 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%