1H-1,3-benzodiazole-1,2-diamine

• ChemBase ID: 250491
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1(n(c2c(n1)cccc2)N)N
• Canonical SMILES: Nn1c(N)nc2c1cccc2
• InChI: InChI=1S/C7H8N4/c8-7-10-5-3-1-2-4-6(5)11(7)9/h1-4H,9H2,(H2,8,10)
• InChIKey: JPVWRXBVNNXNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-1,2-diamine
• IUPAC Traditional name: 1,3-benzodiazole-1,2-diamine
• Synonyms: 1H-benzimidazole-1,2-diamine

Database IDs

• CAS Number: 29540-87-2
• MDL Number: MFCD00179019
• PubChem SID: 164306401
• PubChem CID: 430989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.051941
• LogD (pH = 7.4): -0.0068667843
• Log P: 0.14922903
• Molar Refractivity: 45.037 cm^3
• Polarizability: 16.913452 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.168

Product Information

• Purity: 95%