tert-butyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 812037
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C1CN(CCN1c1c(cccc1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18/h4-7,18H,8-11H2,1-3H3
• InChIKey: YSJQUDZWTWSGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 1-(2-HYDROXY-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 313657-51-1

CALCULATED PROPERTIES

• Acid pKa: 10.198185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5246892
• LogD (pH = 7.4): 2.5242972
• Log P: 2.5249891
• Molar Refractivity: 78.218 cm^3
• Polarizability: 29.828804 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%