1-(1H-1,3-benzodiazol-2-ylmethyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 248003
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(nc2c([nH]1)cccc2)CC1(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H16N2O2/c17-13(18)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)16-12/h1-2,5-6H,3-4,7-9H2,(H,15,16)(H,17,18)
• InChIKey: TWOKXLOYDCTMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD06655500
• PubChem SID: 164303913
• PubChem CID: 4962066

CALCULATED PROPERTIES

• Acid pKa: 4.387772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4870341
• LogD (pH = 7.4): -0.057368837
• Log P: 1.6495836
• Molar Refractivity: 66.7778 cm^3
• Polarizability: 27.31372 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%