2-(3-aminophenyl)-6-bromoquinoline-4-carboxylic acid

• ChemBase ID: 56213
• Molecular Formular: C16H11BrN2O2
• Molecular Mass: 343.17474
• Monoisotopic Mass: 342.0003896
• SMILES: Nc1cc(ccc1)c1nc2ccc(Br)cc2c(c1)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)c1cccc(c1)N)C(=O)O
• InChI: InChI=1S/C16H11BrN2O2/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(19-14)9-2-1-3-11(18)6-9/h1-8H,18H2,(H,20,21)
• InChIKey: GYFAFNQNGQBBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-6-bromoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-aminophenyl)-6-bromoquinoline-4-carboxylic acid
• Synonyms: 2-(3-Aminophenyl)-6-bromoquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02055898
• PubChem SID: 162060976
• PubChem CID: 2756528

CALCULATED PROPERTIES

• Acid pKa: 3.8482153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8321879
• LogD (pH = 7.4): 0.4079231
• Log P: 3.069937
• Molar Refractivity: 84.3229 cm^3
• Polarizability: 34.019993 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false