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

• ChemBase ID: 67580
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: Nc1cc2nc([nH]c2cc1)C
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: UJYKXBDYOPPOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazol-5-amine; 2-methyl-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-methyl-1H-1,3-benzodiazol-5-amine; 2-methyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-Methyl-1H-benzoimidazol-5-ylamine; 2-methyl-1H-benzimidazol-6-amine

Database IDs

• CAS Number: 29043-48-9
• MDL Number: MFCD00465255; MFCD00462859
• PubChem SID: 162033315
• PubChem CID: 315500

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.6492605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8272304
• LogD (pH = 7.4): 0.029085806
• Log P: 0.55364275
• Molar Refractivity: 44.1096 cm^3
• Polarizability: 17.565441 Å^3
• Polar Surface Area: 54.7 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%