5-(1H-1,3-benzodiazol-2-yl)pentanoic acid

• ChemBase ID: 31007
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c([nH]c2c1cccc2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H14N2O2/c15-12(16)8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2,(H,13,14)(H,15,16)
• InChIKey: NVXHPONACTZBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(1H-1,3-benzodiazol-2-yl)pentanoic acid
• Synonyms: 5-(1H-benzo[d]imidazol-2-yl)pentanoic acid; 5-(1H-Benzoimidazol-2-yl)-pentanoic acid; 5-(1H-benzimidazol-2-yl)pentanoic acid

Database IDs

• CAS Number: 14678-78-5
• MDL Number: MFCD00612525
• PubChem SID: 160994314
• PubChem CID: 1831555

CALCULATED PROPERTIES

• Acid pKa: 4.4321117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61557263
• LogD (pH = 7.4): -0.49667752
• Log P: 0.66540253
• Molar Refractivity: 59.5045 cm^3
• Polarizability: 24.279291 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%