tert-butyl N-(2,6-dimethylphenyl)carbamate

• ChemBase ID: 796471
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)OC(C)(C)C
• InChI: InChI=1S/C13H19NO2/c1-9-7-6-8-10(2)11(9)14-12(15)16-13(3,4)5/h6-8H,1-5H3,(H,14,15)
• InChIKey: KDANHJQECKLFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,6-dimethylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,6-dimethylphenyl)carbamate
• Synonyms: tert-Butyl (2,6-diMethylphenyl)carbaMate

Database IDs

• CAS Number: 876353-81-0

CALCULATED PROPERTIES

• Acid pKa: 13.185211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9110498
• LogD (pH = 7.4): 3.9110491
• Log P: 3.9110498
• Molar Refractivity: 66.4326 cm^3
• Polarizability: 24.950342 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%