6-bromoquinoline-2-carboxylic acid

• ChemBase ID: 293793
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: OC(=O)c1nc2c(cc1)cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)ccc(n2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: UQGCFISFRKCLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-bromoquinoline-2-carboxylic acid
• Synonyms: 6-Bromoquinoline-2-carboxylic acid

Database IDs

• CAS Number: 65148-10-9
• MDL Number: MFCD09834121
• PubChem SID: 180679324
• PubChem CID: 12386208

CALCULATED PROPERTIES

• Acid pKa: 0.89620423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1058486
• LogD (pH = 7.4): -0.3734977
• Log P: 2.9430864
• Molar Refractivity: 54.4863 cm^3
• Polarizability: 22.052118 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%