tert-butyl N-(2-methoxy-6-methylphenyl)carbamate

• ChemBase ID: 806554
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1C)OC
• Canonical SMILES: COc1cccc(c1NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H19NO3/c1-9-7-6-8-10(16-5)11(9)14-12(15)17-13(2,3)4/h6-8H,1-5H3,(H,14,15)
• InChIKey: ZYFADJRMJVFOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methoxy-6-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methoxy-6-methylphenyl)carbamate
• Synonyms: TERT-BUTYL 2-METHOXY-6-METHYLPHENYLCARBAMATE

Database IDs

• CAS Number: 545424-34-8

CALCULATED PROPERTIES

• Acid pKa: 12.333706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.239957
• LogD (pH = 7.4): 3.2399523
• Log P: 3.239957
• Molar Refractivity: 67.8546 cm^3
• Polarizability: 25.709663 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%