1-N-(1H-1,3-benzodiazol-2-yl)benzene-1,2-diamine

• ChemBase ID: 16429
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c12c(nc([nH]1)Nc1c(cccc1)N)cccc2
• Canonical SMILES: Nc1ccccc1Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)
• InChIKey: ZZDGNBWCSPZNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1H-1,3-benzodiazol-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(1H-1,3-benzodiazol-2-yl)benzene-1,2-diamine
• Synonyms: N-(1H-Benzoimidazol-2-yl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD01029259
• PubChem SID: 160979736
• PubChem CID: 672245

CALCULATED PROPERTIES

• Acid pKa: 11.82655
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7390549
• LogD (pH = 7.4): 2.5181425
• Log P: 2.5547538
• Molar Refractivity: 67.6284 cm^3
• Polarizability: 26.55337 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false