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

• ChemBase ID: 297576
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: CCOC(=O)Cn1cnc2c1cc(c(c2)C)C
• Canonical SMILES: CCOC(=O)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C13H16N2O2/c1-4-17-13(16)7-15-8-14-11-5-9(2)10(3)6-12(11)15/h5-6,8H,4,7H2,1-3H3
• InChIKey: GJXGBVQSRKUYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5,6-dimethyl-1,3-benzodiazol-1-yl)acetate
• Synonyms: 5,6-Dimethyl-1H-benzimidazole-1-acetic acid ethyl ester; Ethyl 5,6-dimethyl-1H-benzimidazole-1-acetate; 5,6-二甲基-1H-苯并咪唑-1-乙酸乙酯

Database IDs

• CAS Number: 199189-67-8
• MDL Number: MFCD00085446
• PubChem SID: 180683107
• PubChem CID: 294555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9183599
• LogD (pH = 7.4): 2.468478
• Log P: 2.490708
• Molar Refractivity: 65.5499 cm^3
• Polarizability: 26.299229 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否