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

• ChemBase ID: 258916
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)OC
• Canonical SMILES: COC(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H13N3O2/c1-16-11(15)12-7-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: ASAQMFPKYXXOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08539719
• PubChem SID: 164314826
• PubChem CID: 18590012

CALCULATED PROPERTIES

• Acid pKa: 11.80564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9068934
• LogD (pH = 7.4): 1.1297438
• Log P: 1.1335894
• Molar Refractivity: 58.5357 cm^3
• Polarizability: 23.906221 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%