ethyl 1-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 255006
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)OCC)cc2)CC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)[nH]c(=O)n2CC
• InChI: InChI=1S/C12H14N2O3/c1-3-14-10-6-5-8(11(15)17-4-2)7-9(10)13-12(14)16/h5-7H,3-4H2,1-2H3,(H,13,16)
• InChIKey: MFSDAZAXDDRYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-2-oxo-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: ethyl 1-ethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

Database IDs

• MDL Number: MFCD09971378
• PubChem SID: 164310916
• PubChem CID: 25489704

CALCULATED PROPERTIES

• Acid pKa: 12.730114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9075016
• LogD (pH = 7.4): 1.9074997
• Log P: 1.9075016
• Molar Refractivity: 64.6332 cm^3
• Polarizability: 23.73572 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.023

Product Information

• Purity: 95%