tert-butyl N-(3-hydroxy-4-methylphenyl)carbamate

• ChemBase ID: 246094
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(Nc1cc(c(cc1)C)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)O)C
• InChI: InChI=1S/C12H17NO3/c1-8-5-6-9(7-10(8)14)13-11(15)16-12(2,3)4/h5-7,14H,1-4H3,(H,13,15)
• InChIKey: DXXABMONDYMFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxy-4-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxy-4-methylphenyl)carbamate
• Synonyms: tert-butyl N-(3-hydroxy-4-methylphenyl)carbamate

Database IDs

• MDL Number: MFCD20414278
• PubChem SID: 164302004
• PubChem CID: 44668374

CALCULATED PROPERTIES

• Acid pKa: 9.520295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0940218
• LogD (pH = 7.4): 3.0908022
• Log P: 3.094063
• Molar Refractivity: 63.3723 cm^3
• Polarizability: 23.799448 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%