1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 11138
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c2c(nc3c1cccc3)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCCc2nc2c1cccc2
• InChI: InChI=1S/C13H11NO2/c15-13(16)12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-2,4,6H,3,5,7H2,(H,15,16)
• InChIKey: YHLOYZLGFGTCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 2,3-Dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• CAS Number: 5447-47-2
• MDL Number: MFCD00454417
• PubChem SID: 160974445
• PubChem CID: 225922

CALCULATED PROPERTIES

• Acid pKa: 3.786177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7522982
• LogD (pH = 7.4): -0.6798765
• Log P: 2.3000836
• Molar Refractivity: 59.6929 cm^3
• Polarizability: 23.914652 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116°C
• Hydrophobicity(logP): 3.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%