tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 812036
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1ccc(cc1)O
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12/h4-7,18H,8-11H2,1-3H3
• InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(4-HYDROXY-PHENYL)-PIPERAZINE

Database IDs

• CAS Number: 158985-25-2

CALCULATED PROPERTIES

• Acid pKa: 10.298334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4961317
• LogD (pH = 7.4): 2.5240424
• Log P: 2.5249891
• Molar Refractivity: 78.218 cm^3
• Polarizability: 29.826712 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%