4-bromoquinoline-6-carboxylic acid

• ChemBase ID: 67749
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1ccc(c2cc(ccc12)C(=O)O)Br
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(Br)ccn2
• InChI: InChI=1S/C10H6BrNO2/c11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9/h1-5H,(H,13,14)
• InChIKey: LXDXJSHQARTINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-bromoquinoline-6-carboxylic acid
• Synonyms: 4-Bromoquinoline-6-carboxylic acid

Database IDs

• CAS Number: 219763-87-8
• MDL Number: MFCD11518955
• PubChem SID: 162033484
• PubChem CID: 22388097

CALCULATED PROPERTIES

• Acid pKa: 3.7131796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70583284
• LogD (pH = 7.4): -0.7690001
• Log P: 2.2772925
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.047354 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%