1-cyclopentyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117505
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)C1CCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2C1CCCC1
• InChI: InChI=1S/C13H14N2O2/c16-13(17)9-5-6-12-11(7-9)14-8-15(12)10-3-1-2-4-10/h5-8,10H,1-4H2,(H,16,17)
• InChIKey: WLNVBEPDJTXPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03834517
• PubChem SID: 162089837
• PubChem CID: 4162626

CALCULATED PROPERTIES

• Acid pKa: 2.3250306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2145231
• LogD (pH = 7.4): -0.11950627
• Log P: 1.366543
• Molar Refractivity: 63.5346 cm^3
• Polarizability: 25.367638 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.929

Product Information

• Purity: 95+%