2-{4-[(benzyloxy)carbonyl]piperazin-1-yl}acetic acid

• ChemBase ID: 285563
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(N1CCN(CC(=O)O)CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O4/c17-13(18)10-15-6-8-16(9-7-15)14(19)20-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,18)
• InChIKey: STKKSISOELEKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(benzyloxy)carbonyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: {4-[(benzyloxy)carbonyl]piperazin-1-yl}acetic acid
• Synonyms: 2-{4-[(benzyloxy)carbonyl]piperazin-1-yl}acetic acid

Database IDs

• MDL Number: MFCD13720327
• PubChem SID: 180671094
• PubChem CID: 43521495

CALCULATED PROPERTIES

• Acid pKa: 1.2971603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5802411
• LogD (pH = 7.4): -1.8034542
• Log P: -1.5768949
• Molar Refractivity: 72.6302 cm^3
• Polarizability: 28.307589 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%