2-(1H-1,3-benzodiazol-2-yl)-N-butylacetamide

• ChemBase ID: 236924
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N3O/c1-2-3-8-14-13(17)9-12-15-10-6-4-5-7-11(10)16-12/h4-7H,2-3,8-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: GACXFDYWYZDBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-butylacetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-butylacetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-butylacetamide

Database IDs

• CAS Number: 91600-55-4
• MDL Number: MFCD06655052
• PubChem SID: 164292834
• PubChem CID: 3852846

CALCULATED PROPERTIES

• Acid pKa: 10.625395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8492354
• LogD (pH = 7.4): 2.012617
• Log P: 2.0154297
• Molar Refractivity: 66.3458 cm^3
• Polarizability: 26.912354 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%