7-chloro-6-methyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 23624
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c12NC(C3C(c1ccc(c2C)Cl)C=CC3)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2c(C3C1CC=C3)ccc(c2C)Cl
• InChI: InChI=1S/C14H14ClNO2/c1-7-11(15)6-5-10-8-3-2-4-9(8)13(14(17)18)16-12(7)10/h2-3,5-6,8-9,13,16H,4H2,1H3,(H,17,18)
• InChIKey: XFHJYHWLYWRLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-6-methyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-6-methyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid; 7-Chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

Database IDs

• CAS Number: 312713-96-5
• MDL Number: MFCD01047019
• PubChem SID: 160986931
• PubChem CID: 3757934

CALCULATED PROPERTIES

• Acid pKa: 4.2982087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5824195
• LogD (pH = 7.4): -0.09223222
• Log P: 2.6995568
• Molar Refractivity: 72.7739 cm^3
• Polarizability: 26.817543 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): C14H14ClNO2

DETAILS

Sigma Aldrich - CBR00197

Other Notes
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Legal Information
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