tert-butyl N-(4-hydroxy-2-methylphenyl)carbamate

• ChemBase ID: 803909
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)O)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C)O
• InChI: InChI=1S/C12H17NO3/c1-8-7-9(14)5-6-10(8)13-11(15)16-12(2,3)4/h5-7,14H,1-4H3,(H,13,15)
• InChIKey: FBUBSOYGNIHPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-hydroxy-2-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-hydroxy-2-methylphenyl)carbamate
• Synonyms: (4-HYDROXY-2-METHYLPHENYL)CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 201741-17-5

CALCULATED PROPERTIES

• Acid pKa: 9.4065895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0940094
• LogD (pH = 7.4): 3.0898316
• Log P: 3.094063
• Molar Refractivity: 63.3723 cm^3
• Polarizability: 23.798819 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%