ethyl 2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)acetate

• ChemBase ID: 237663
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C13H16N2O2/c1-4-17-13(16)7-12-14-10-5-8(2)9(3)6-11(10)15-12/h5-6H,4,7H2,1-3H3,(H,14,15)
• InChIKey: HJEFOTGDLMGZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: ethyl 2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD22375245
• PubChem SID: 164293573
• PubChem CID: 14221153

CALCULATED PROPERTIES

• Acid pKa: 11.078904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3569195
• LogD (pH = 7.4): 2.7938132
• Log P: 2.804342
• Molar Refractivity: 65.3534 cm^3
• Polarizability: 26.298754 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%