methyl 4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylate

• ChemBase ID: 798517
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c12[nH]c(nc1c(cc(c2)C(=O)OC)C)CCC
• Canonical SMILES: CCCc1nc2c([nH]1)cc(cc2C)C(=O)OC
• InChI: InChI=1S/C13H16N2O2/c1-4-5-11-14-10-7-9(13(16)17-3)6-8(2)12(10)15-11/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: DEFDQXCQBZEOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylate
• IUPAC Traditional name: methyl 7-methyl-2-propyl-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 4-methyl-2-propyl-1h-benzimidazole-6-carboxylate

Database IDs

• CAS Number: 152628-00-7

CALCULATED PROPERTIES

• Acid pKa: 11.214917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4613752
• LogD (pH = 7.4): 3.027511
• Log P: 3.0445716
• Molar Refractivity: 65.7036 cm^3
• Polarizability: 26.279432 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%