7-bromoisoquinoline-3-carboxylic acid

• ChemBase ID: 294739
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: O=C(c1cc2c(cn1)cc(Br)cc2)O
• Canonical SMILES: Brc1ccc2c(c1)cnc(c2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8/h1-5H,(H,13,14)
• InChIKey: OTFHFFYMJNOJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-bromoisoquinoline-3-carboxylic acid
• Synonyms: 7-Bromoisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 660830-63-7
• MDL Number: MFCD13193280
• PubChem SID: 180680270
• PubChem CID: 21921426

CALCULATED PROPERTIES

• Acid pKa: 0.99844164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7358415
• LogD (pH = 7.4): -0.7338225
• Log P: 1.5706768
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.04706 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%