1,2-dimethyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 54374
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c(n(c2c1cc(cc2)N)C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3
• InChIKey: KHIGSIBNOPKCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1,2-dimethyl-1,3-benzodiazol-5-amine
• Synonyms: 1,2-Dimethyl-1H-1,3-benzodiazol-5-amine

Database IDs

• CAS Number: 3527-19-3
• MDL Number: MFCD03872210
• PubChem SID: 162059137
• PubChem CID: 965355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58707523
• LogD (pH = 7.4): 0.3351536
• Log P: 0.77731884
• Molar Refractivity: 49.0063 cm^3
• Polarizability: 19.328016 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C; 164 - 166°C
• Hydrophobicity(logP): 1.314

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%