benzyl 3-(hydroxymethyl)piperazine-1-carboxylate

• ChemBase ID: 293297
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: OCC1NCCN(C(=O)OCc2ccccc2)C1
• Canonical SMILES: OCC1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O3/c16-9-12-8-15(7-6-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5,12,14,16H,6-10H2
• InChIKey: WYLJXEXNZWQHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(hydroxymethyl)piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(hydroxymethyl)piperazine-1-carboxylate
• Synonyms: 4-N-Cbz-(2-Hydroxymethyl)piperazine; 3-Hydroxymethyl-piperazine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 191739-40-9
• PubChem SID: 180678828
• PubChem CID: 2757383

CALCULATED PROPERTIES

• Acid pKa: 15.078465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1840124
• LogD (pH = 7.4): 0.34678414
• Log P: 0.59456474
• Molar Refractivity: 67.2134 cm^3
• Polarizability: 26.542938 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%