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

• ChemBase ID: 798576
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(C(=O)OCC)c1n(c2c(n1)cccc2)C
• Canonical SMILES: CCOC(=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C12H14N2O2/c1-3-16-12(15)8-11-13-9-6-4-5-7-10(9)14(11)2/h4-7H,3,8H2,1-2H3
• InChIKey: LFYJEKQLJRNBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-methyl-1,3-benzodiazol-2-yl)acetate
• Synonyms: (1-methyl-1h-benzoimidazol-2-yl)acetic acid ethyl ester

Database IDs

• CAS Number: 2735-61-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.881005
• LogD (pH = 7.4): 1.9994146
• Log P: 2.0011752
• Molar Refractivity: 60.1677 cm^3
• Polarizability: 24.533741 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%