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

• ChemBase ID: 92885
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3
• InChIKey: KLDBKWMXUMLYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 622381-67-3
• MDL Number: MFCD06658975
• PubChem SID: 162079583
• PubChem CID: 2795518

CALCULATED PROPERTIES

• Acid pKa: 15.004932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6051398
• LogD (pH = 7.4): 1.8032782
• 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

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%