N-(1H-1,3-benzodiazol-2-ylmethyl)formamide

• ChemBase ID: 118621
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c([nH]c2c1cccc2)CNC=O
• Canonical SMILES: O=CNCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9N3O/c13-6-10-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2,(H,10,13)(H,11,12)
• InChIKey: LUUZFBQKPILNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)formamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)formamide
• Synonyms: (1H-Benzimidazol-2-ylmethyl)formamide

Database IDs

• MDL Number: MFCD06643534
• PubChem SID: 162098486
• PubChem CID: 7060864

CALCULATED PROPERTIES

• Acid pKa: 11.475571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.10263771
• LogD (pH = 7.4): 0.22669543
• Log P: 0.22858678
• Molar Refractivity: 47.7222 cm^3
• Polarizability: 19.533026 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.724

Product Information

• Purity: 95+%