ethyl 2-(5-methyl-1H-1,3-benzodiazol-2-yl)acetate

• ChemBase ID: 804418
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: O(C(=O)Cc1[nH]c2c(n1)cc(cc2)C)CC
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H14N2O2/c1-3-16-12(15)7-11-13-9-5-4-8(2)6-10(9)14-11/h4-6H,3,7H2,1-2H3,(H,13,14)
• InChIKey: KSIHSZGRNBFCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-methyl-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-methyl-1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: ETHYL (5-METHYL-1H-BENZIMIDAZOL-2-YL)ACETATE

Database IDs

• CAS Number: 52335-18-9

CALCULATED PROPERTIES

• Acid pKa: 10.869635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9590102
• LogD (pH = 7.4): 2.2842808
• Log P: 2.2909205
• Molar Refractivity: 60.3122 cm^3
• Polarizability: 24.535067 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%