6-bromoquinoline-3-carboxylic acid

• ChemBase ID: 87855
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1cc(cc2cc(ccc12)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: HVNYDSMSHWJYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromoquinoline-3-carboxylic acid
• Synonyms: 6-Bromoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 798545-30-9
• MDL Number: MFCD08437553
• PubChem SID: 162074895
• PubChem CID: 17039590

CALCULATED PROPERTIES

• Acid pKa: 3.766604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7967353
• LogD (pH = 7.4): -0.7316288
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.046993 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%