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

• ChemBase ID: 77273
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(CCN(c2ccc(cc2)CO)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)N1CCN(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)14-6-4-13(12-19)5-7-14/h4-7,19H,8-12H2,1-3H3
• InChIKey: PXKYXTXYWJKTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158985-37-6
• MDL Number: MFCD06411543
• PubChem SID: 162042146
• PubChem CID: 2795510

CALCULATED PROPERTIES

• Acid pKa: 15.1435585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.059026
• LogD (pH = 7.4): 2.061177
• Log P: 2.0612047
• Molar Refractivity: 83.053 cm^3
• Polarizability: 31.674887 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%