4-[(benzyloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 81272
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: N1CCN(CC1C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O4/c16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)
• InChIKey: ARLOIFJEXPDJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzyloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(benzyloxy)carbonyl]piperazine-2-carboxylic acid
• Synonyms: Piperazine-2-carboxylic acid, N4-CBZ protected; 4-N-Cbz-Piperazine-2-carboxylicacid; Piperazine-1,3-dicarboxylic acid 1-benzyl ester

Database IDs

• CAS Number: 129799-11-7; 64172-98-1
• MDL Number: MFCD02179116
• PubChem SID: 162068391
• PubChem CID: 5058362

CALCULATED PROPERTIES

• Acid pKa: 1.4592522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5451605
• LogD (pH = 7.4): -1.6649107
• Log P: -1.5439907
• Molar Refractivity: 67.0808 cm^3
• Polarizability: 26.4763 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%