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

• ChemBase ID: 60574
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1ccc2c(c1)[nH]c(n2)CCC(=N)N
• Canonical SMILES: NC(=N)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H12N4/c11-9(12)5-6-10-13-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H3,11,12)(H,13,14)
• InChIKey: NSXORPZLJBCISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)propanimidamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)propanimidamide
• Synonyms: 3-(1H-Benzimidazol-2-yl)propanimidamide

Database IDs

• MDL Number: MFCD19103474
• PubChem SID: 162026315
• PubChem CID: 56760816

CALCULATED PROPERTIES

• Acid pKa: 12.256974
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5358527
• LogD (pH = 7.4): -1.9620517
• Log P: -0.20587602
• Molar Refractivity: 64.7188 cm^3
• Polarizability: 21.96765 Å^3
• Polar Surface Area: 78.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false