6-bromoisoquinoline-3-carboxylic acid

• ChemBase ID: 293334
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: O=C(c1cc2c(cn1)ccc(Br)c2)O
• Canonical SMILES: Brc1ccc2c(c1)cc(nc2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8/h1-5H,(H,13,14)
• InChIKey: WXVPUINLXIXGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromoisoquinoline-3-carboxylic acid
• Synonyms: 6-Bromoisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 1416713-22-8
• PubChem SID: 180678865
• PubChem CID: 71251002

CALCULATED PROPERTIES

• Acid pKa: 1.0432758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78607595
• LogD (pH = 7.4): -0.64241856
• Log P: 1.1970536
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.047255 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%