tert-butyl N-(2-methoxyphenyl)carbamate

• ChemBase ID: 113068
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(Nc1c(OC)cccc1)OC(C)(C)C
• Canonical SMILES: COc1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)13-9-7-5-6-8-10(9)15-4/h5-8H,1-4H3,(H,13,14)
• InChIKey: DHSWMVURURVRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methoxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methoxyphenyl)carbamate
• Synonyms: tert-butyl N-(2-methoxyphenyl)carbamate; (2-METHOXYPHENYL)-CARBAMIC ACID, 1,1-DIMETHYL ETHYL ESTER

Database IDs

• CAS Number: 154150-18-2
• PubChem SID: 162106827
• PubChem CID: 4935494

CALCULATED PROPERTIES

• Acid pKa: 12.264802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7265356
• LogD (pH = 7.4): 2.72653
• Log P: 2.7265358
• Molar Refractivity: 62.8134 cm^3
• Polarizability: 23.946676 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >97%; 98%