1-cyclopentyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 267233
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)O)cc2)C1CCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1
• InChI: InChI=1S/C13H14N2O3/c16-12(17)8-5-6-11-10(7-8)14-13(18)15(11)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,18)(H,16,17)
• InChIKey: ATPXZVQETNPJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-2-oxo-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-cyclopentyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06616316
• PubChem SID: 164323143
• PubChem CID: 3232118

CALCULATED PROPERTIES

• Acid pKa: 3.9788518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6728973
• LogD (pH = 7.4): -0.96838206
• Log P: 2.2026935
• Molar Refractivity: 66.7801 cm^3
• Polarizability: 24.607624 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%