2-(4-aminophenyl)-6-bromo-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 56219
• Molecular Formular: C17H13BrN2O2
• Molecular Mass: 357.20132
• Monoisotopic Mass: 356.01603967
• SMILES: n1c(cc(c2c1c(cc(c2)Br)C)C(=O)O)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)Br
• InChI: InChI=1S/C17H13BrN2O2/c1-9-6-11(18)7-13-14(17(21)22)8-15(20-16(9)13)10-2-4-12(19)5-3-10/h2-8H,19H2,1H3,(H,21,22)
• InChIKey: BQSPALSZMYZCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-6-bromo-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-aminophenyl)-6-bromo-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Aminophenyl)-6-bromo-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD12197727
• PubChem SID: 162060982
• PubChem CID: 46779186

CALCULATED PROPERTIES

• Acid pKa: 3.8588045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3614428
• LogD (pH = 7.4): 0.9269008
• Log P: 3.5943465
• Molar Refractivity: 89.3641 cm^3
• Polarizability: 35.77659 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