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

• ChemBase ID: 258911
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)OCC
• Canonical SMILES: CCOC(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O2/c1-2-17-12(16)13-8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: USOVKDQYEYEALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]carbamate
• IUPAC Traditional name: ethyl N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]carbamate
• Synonyms: ethyl N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD01846935
• PubChem SID: 164314821
• PubChem CID: 19165853

CALCULATED PROPERTIES

• Acid pKa: 11.805647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2637013
• LogD (pH = 7.4): 1.4865518
• Log P: 1.4903973
• Molar Refractivity: 63.2843 cm^3
• Polarizability: 25.747997 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%