ethyl N-(1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 798329
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N(C(=O)OCC)c1[nH]c2c(n1)cccc2
• Canonical SMILES: CCOC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
• InChIKey: OKOVSTKGUBOSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl 2-benzimidazolecarbamate
• Synonyms: n-(1h-benzimidazol-2-yl)carbamic acid ethyl ester

Database IDs

• CAS Number: 6306-71-4

CALCULATED PROPERTIES

• Acid pKa: 9.69867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1332629
• LogD (pH = 7.4): 2.1553311
• Log P: 2.1575634
• Molar Refractivity: 55.677 cm^3
• Polarizability: 22.060244 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%