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

• ChemBase ID: 65400
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(nc2c1cccc2)C(=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C12H12N2O3/c1-3-17-12(16)10(15)11-13-8-6-4-5-7-9(8)14(11)2/h4-7H,3H2,1-2H3
• InChIKey: AMIFGCQYKGXJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(1-methyl-1,3-benzodiazol-2-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(1-methylbenzimidazol-2-yl)-2-oxoacetate; ethyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxoacetate

Database IDs

• CAS Number: 66155-91-7
• MDL Number: MFCD13195937
• PubChem SID: 162031139
• PubChem CID: 45792212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1137116
• LogD (pH = 7.4): 2.1139984
• Log P: 2.114002
• Molar Refractivity: 61.0578 cm^3
• Polarizability: 24.601257 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.786

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%