4-(propan-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid

• ChemBase ID: 14059
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c12C3C(C(Nc1ccc(c2)C(=O)O)C(C)C)CC=C3
• Canonical SMILES: CC(C1Nc2ccc(cc2C2C1CC=C2)C(=O)O)C
• InChI: InChI=1S/C16H19NO2/c1-9(2)15-12-5-3-4-11(12)13-8-10(16(18)19)6-7-14(13)17-15/h3-4,6-9,11-12,15,17H,5H2,1-2H3,(H,18,19)
• InChIKey: IPGTXKITVRJXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• Synonyms: 4-Isopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD01816964
• PubChem SID: 160977366
• PubChem CID: 2874547

CALCULATED PROPERTIES

• Acid pKa: 4.728758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2831612
• LogD (pH = 7.4): 0.511112
• Log P: 3.0218444
• Molar Refractivity: 77.7686 cm^3
• Polarizability: 28.660309 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false