tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate

• ChemBase ID: 290251
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: O=C(OC(C)(C)C)Nc1ccc(c2ccc(O)cc2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C17H19NO3/c1-17(2,3)21-16(20)18-14-8-4-12(5-9-14)13-6-10-15(19)11-7-13/h4-11,19H,1-3H3,(H,18,20)
• InChIKey: IJZZTPIOYKYBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
• Synonyms: tert-Butyl (4'-hydroxy-[1,1'-biphenyl]-4-yl)carbamate

Database IDs

• CAS Number: 848853-75-8
• PubChem SID: 180675782
• PubChem CID: 53218743

CALCULATED PROPERTIES

• Acid pKa: 9.895479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2278495
• LogD (pH = 7.4): 4.2264895
• Log P: 4.227867
• Molar Refractivity: 83.4673 cm^3
• Polarizability: 32.981876 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%