tert-butyl 4-{[3-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 77194
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)OC(C)(C)C)CCN(Cc2cccc(c2)CO)CC1
• Canonical SMILES: OCc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,20H,7-10,12-13H2,1-3H3
• InChIKey: SVXAVOKCPICEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[3-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[3-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[3-(hydroxymethyl)benzyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[3-(hydroxymethyl)benzyl]piperazine-1-carboxylate; 3-(Piperazin-4-yl)methylbenzyl alcohol, N1-BOC protected 95%

Database IDs

• CAS Number: 500013-39-8
• MDL Number: MFCD06797468
• PubChem SID: 162042068
• PubChem CID: 2795523

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8195604
• Log P: 1.8945575
• Molar Refractivity: 87.1671 cm^3
• Polarizability: 33.893894 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.988761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.693074

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%