2,5-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 85409
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: n1c([nH]c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)
• InChIKey: MVHOAOSHABGEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2,5-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2,5-Dimethyl-1H-benzimidazole

Database IDs

• CAS Number: 1792-41-2
• MDL Number: MFCD00125906
• PubChem SID: 162072525
• PubChem CID: 74525

CALCULATED PROPERTIES

• Acid pKa: 12.968841
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.84055346
• LogD (pH = 7.4): 1.8112959
• Log P: 1.8959901
• Molar Refractivity: 44.4504 cm^3
• Polarizability: 18.228222 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%