tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 77196
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(CCN(c2c(cccc2)CO)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19H,8-12H2,1-3H3
• InChIKey: MQZUQGHXDLMAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(hydroxymethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate; 4-[2-(Hydroxymethyl)phenyl]piperazine, N1-BOC protected

Database IDs

• CAS Number: 179250-28-3
• MDL Number: MFCD06657282
• PubChem SID: 162042069
• PubChem CID: 7127802

CALCULATED PROPERTIES

• Acid pKa: 14.966585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0609121
• LogD (pH = 7.4): 2.0612009
• Log P: 2.0612047
• Molar Refractivity: 83.053 cm^3
• Polarizability: 31.675247 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%