1-[(benzyloxy)carbonyl]-4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylic acid

• ChemBase ID: 296390
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: CC(C)(C)C(=O)ON1CCN(C(C1)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)OCc1ccccc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C18H24N2O6/c1-18(2,3)16(23)26-19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)
• InChIKey: LCSRJDYJFIWKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylic acid
• Synonyms: (+/-)-4-Boc-1-Z-piperazine-2-carboxylic acid; (+/-)-Piperazine-1,2,4-tricarboxylic acid 1-benzyl 4-tert-butyl diester; (±)-1-Benzyloxycarbonyl-4-Boc-piperazine-2-carboxylic acid; (+/-)-1-苯甲氧基羰基-4-Boc-哌嗪-2-羧酸

Database IDs

• CAS Number: 126937-41-5
• MDL Number: MFCD01631192
• PubChem SID: 180681921
• PubChem CID: 45925721

CALCULATED PROPERTIES

• Acid pKa: 3.771085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7448687
• LogD (pH = 7.4): -0.8001934
• Log P: 2.475421
• Molar Refractivity: 91.6993 cm^3
• Polarizability: 36.480785 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%