7-bromoquinoline-4-carboxylic acid

• ChemBase ID: 292895
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: OC(=O)c1ccnc2c1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)nccc2C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-6-1-2-7-8(10(13)14)3-4-12-9(7)5-6/h1-5H,(H,13,14)
• InChIKey: ZIFXOUMGHUOZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-bromoquinoline-4-carboxylic acid
• Synonyms: 7-Bromoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 31009-04-8
• PubChem SID: 180678426
• PubChem CID: 18475615

CALCULATED PROPERTIES

• Acid pKa: 3.575322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63094467
• LogD (pH = 7.4): -0.79670334
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.050074 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%