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

• ChemBase ID: 11074
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: N1C(C2C(c3c1cccc3)C=CC2)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2ccccc2C2C1CC=C2
• InChI: InChI=1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)
• InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 354815-90-0
• MDL Number: MFCD01593500
• PubChem SID: 160974381
• PubChem CID: 3124342

CALCULATED PROPERTIES

• Acid pKa: 2.6402967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6392274
• LogD (pH = 7.4): -1.0424615
• Log P: 1.4065422
• Molar Refractivity: 62.9279 cm^3
• Polarizability: 23.16716 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H13NO2

DETAILS

Sigma Aldrich - CBR00557

Other Notes
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Legal Information
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