1H-1,3-benzodiazole-6-carboximidamide

• ChemBase ID: 1706
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(ccc2c(c1)[nH]cn2)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)
• InChIKey: UHGFPMUGEQINGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-6-carboximidamide
• IUPAC Traditional name: 3H-1,3-benzodiazole-5-carboximidamide
• Synonyms: 5-Amidino-Benzimidazole

Database IDs

• PubChem SID: 46509109; 160965163
• PubChem CID: 1801; 1800

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.768753
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4636908
• LogD (pH = 7.4): -2.2120967
• Log P: -0.19050145
• Molar Refractivity: 56.641 cm^3
• Polarizability: 18.346504 Å^3
• Polar Surface Area: 78.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.58
• LOG S: -2.02
• Solubility (Water): 1.86e+00 g/l

DETAILS

DrugBank - DB01939

Drug information: experimental