8-bromoquinoline-4-carboxylic acid

• ChemBase ID: 52790
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1cc(c2c(c1)c(ccn2)C(=O)O)Br
• Canonical SMILES: OC(=O)c1ccnc2c1cccc2Br
• InChI: InChI=1S/C10H6BrNO2/c11-8-3-1-2-6-7(10(13)14)4-5-12-9(6)8/h1-5H,(H,13,14)
• InChIKey: HLEBPQHZLBSIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-bromoquinoline-4-carboxylic acid
• Synonyms: 8-Bromoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 121490-67-3
• MDL Number: MFCD08690745
• PubChem SID: 162057553
• PubChem CID: 18414308

CALCULATED PROPERTIES

• Acid pKa: 3.5676906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6285037
• LogD (pH = 7.4): -0.797563
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.058079 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: 97%