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

• ChemBase ID: 284656
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(Nc1c(cc(cc1)C)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1O)C
• InChI: InChI=1S/C12H17NO3/c1-8-5-6-9(10(14)7-8)13-11(15)16-12(2,3)4/h5-7,14H,1-4H3,(H,13,15)
• InChIKey: KVIREUWUDYUECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-hydroxy-4-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-hydroxy-4-methylphenyl)carbamate
• Synonyms: tert-butyl N-(2-hydroxy-4-methylphenyl)carbamate

Database IDs

• MDL Number: MFCD14607494
• PubChem SID: 180670187
• PubChem CID: 53495421

CALCULATED PROPERTIES

• Acid pKa: 8.712491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0937986
• LogD (pH = 7.4): 3.0735521
• Log P: 3.094063
• Molar Refractivity: 63.3723 cm^3
• Polarizability: 23.800074 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%