2-bromoquinoline-4-carboxylic acid

• ChemBase ID: 68423
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1c(cc(c2ccccc12)C(=O)O)Br
• Canonical SMILES: Brc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
• InChIKey: LUHABDKNXNXNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-bromoquinoline-4-carboxylic acid
• Synonyms: 2-Bromoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 15733-87-6
• MDL Number: MFCD08705669
• PubChem SID: 162034154
• PubChem CID: 15550697

CALCULATED PROPERTIES

• Molar Refractivity: 55.7005 cm^3
• Polarizability: 22.10467 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5501168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81930035
• LogD (pH = 7.4): -0.59705037
• Log P: 2.762758

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%