tert-butyl N-(4-hydroxyphenyl)-N-methylcarbamate

• ChemBase ID: 261899
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(N(c1ccc(cc1)O)C)OC(C)(C)C
• Canonical SMILES: CN(c1ccc(cc1)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9/h5-8,14H,1-4H3
• InChIKey: OLCINQXFUANAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-hydroxyphenyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(4-hydroxyphenyl)-N-methylcarbamate
• Synonyms: tert-butyl N-(4-hydroxyphenyl)-N-methylcarbamate

Database IDs

• MDL Number: MFCD12779309
• PubChem SID: 164317809
• PubChem CID: 54592515

CALCULATED PROPERTIES

• Acid pKa: 9.247851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4446304
• LogD (pH = 7.4): 2.4386232
• Log P: 2.4447076
• Molar Refractivity: 61.447 cm^3
• Polarizability: 23.872972 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%