2H-1,3-benzodiazol-2-amine

• ChemBase ID: 1440
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: NC1N=c2ccccc2=N1
• Canonical SMILES: NC1N=c2c(=N1)cccc2
• InChI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2
• InChIKey: DERVZEOWPBCBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 2H-benzimidazol-2-amine
• Synonyms: 2H-BENZOIMIDAZOL-2-YLAMINE; ZK-800270

Database IDs

• PubChem SID: 160964899; 46508114
• PubChem CID: 4469371

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5419769
• LogD (pH = 7.4): 1.5454572
• Log P: 1.5455018
• Molar Refractivity: 41.3063 cm^3
• Polarizability: 14.663335 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.19
• LOG S: -1.83
• Solubility (Water): 1.95e+00 g/l

DETAILS

DrugBank - DB01665

• Drug Groups: experimental
• Affected Organisms: Humans and other mammals