4,5-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 244488
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c12nc[nH]c2ccc(c1C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc[nH]2
• InChI: InChI=1S/C9H10N2/c1-6-3-4-8-9(7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
• InChIKey: GRQDMLVPPFIGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-1H-1,3-benzodiazole
• Synonyms: 4,5-dimethyl-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD18807626
• PubChem SID: 164300398
• PubChem CID: 13567341

CALCULATED PROPERTIES

• Acid pKa: 13.019023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5598596
• LogD (pH = 7.4): 2.2372754
• Log P: 2.2863467
• Molar Refractivity: 45.0509 cm^3
• Polarizability: 18.230356 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%