4-(3-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

• ChemBase ID: 57443
• Molecular Formular: C19H16BrNO2
• Molecular Mass: 370.23984
• Monoisotopic Mass: 369.03644076
• SMILES: c1c(c2c(cc1)C1C(C(N2)c2cc(ccc2)Br)CC=C1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)C1Nc2c(C3C1CC=C3)cccc2C(=O)O
• InChI: InChI=1S/C19H16BrNO2/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(19(22)23)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2,(H,22,23)
• InChIKey: VXYQVSHWFNVJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• IUPAC Traditional name: 4-(3-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• Synonyms: 4-(3-Bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD01593506
• PubChem SID: 162062206
• PubChem CID: 2872351

CALCULATED PROPERTIES

• Acid pKa: 4.563191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0709023
• LogD (pH = 7.4): 2.29825
• Log P: 5.0619698
• Molar Refractivity: 96.2598 cm^3
• Polarizability: 35.451958 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false