ethyl 1-ethyl-2-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 13807
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(nc2c(n1CC)ccc(c2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(n2CC)C
• InChI: InChI=1S/C13H16N2O2/c1-4-15-9(3)14-11-8-10(6-7-12(11)15)13(16)17-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: WFXZBJGTELYJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-2-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-2-methyl-1,3-benzodiazole-5-carboxylate
• Synonyms: 1-Ethyl-2-methyl-1H-benzoimidazole-5-carboxylic acid ethyl ester

Database IDs

• CAS Number: 92108-02-6
• MDL Number: MFCD00447373
• PubChem SID: 160977114
• PubChem CID: 690728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2173362
• LogD (pH = 7.4): 2.3218129
• Log P: 2.3233376
• Molar Refractivity: 65.8284 cm^3
• Polarizability: 26.275038 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.941

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%