8-acetyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 10916
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: N1C(C2C(c3c1ccc(c3)C(=O)C)C=CC2)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2ccc(cc2C2C1CC=C2)C(=O)C
• InChI: InChI=1S/C15H15NO3/c1-8(17)9-5-6-13-12(7-9)10-3-2-4-11(10)14(16-13)15(18)19/h2-3,5-7,10-11,14,16H,4H2,1H3,(H,18,19)
• InChIKey: MAHHEUJIITYGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-acetyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 8-Acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 312714-12-8
• MDL Number: MFCD01133928
• PubChem SID: 160974223
• PubChem CID: 3136298

CALCULATED PROPERTIES

• Acid pKa: 3.957946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10180595
• LogD (pH = 7.4): -1.733052
• Log P: 1.4489813
• Molar Refractivity: 73.3307 cm^3
• Polarizability: 26.911673 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false