2-(1H-1,3-benzodiazol-2-yl)acetamide

• ChemBase ID: 76593
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(CC(=O)N)[nH]c2c1cccc2
• Canonical SMILES: NC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9N3O/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
• InChIKey: STRDCKXOEFPOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)acetamide
• Synonyms: 2-(1H-Benzimidazol-2-yl)acetamide; 2-(2-Amino-2-oxoethyl)-1H-benzimidazole; 2-(1H-Benzoimidazol-2-yl)-acetamide

Database IDs

• CAS Number: 60792-56-5
• MDL Number: MFCD00223123
• PubChem SID: 162041497
• PubChem CID: 109017

CALCULATED PROPERTIES

• Acid pKa: 10.625589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3016034
• LogD (pH = 7.4): 0.4650411
• Log P: 0.46785456
• Molar Refractivity: 47.5755 cm^3
• Polarizability: 19.533417 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.123

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%