5-bromo-1H-indole-7-carboxylic acid

• ChemBase ID: 289364
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: O=C(c1cc(Br)cc2c1[nH]cc2)O
• Canonical SMILES: Brc1cc2cc[nH]c2c(c1)C(=O)O
• InChI: InChI=1S/C9H6BrNO2/c10-6-3-5-1-2-11-8(5)7(4-6)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: VZYDZTIPNOBVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-indole-7-carboxylic acid
• Synonyms: 5-Bromo-1H-indole-7-carboxylic acid

Database IDs

• CAS Number: 860624-90-4
• MDL Number: MFCD11845481
• PubChem SID: 180674895
• PubChem CID: 53399257

CALCULATED PROPERTIES

• Acid pKa: 2.9607315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1498298E-4
• LogD (pH = 7.4): -0.9807281
• Log P: 2.4983432
• Molar Refractivity: 52.0235 cm^3
• Polarizability: 20.657366 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%