benzyl 3-oxopiperazine-1-carboxylate

• ChemBase ID: 40176
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)OCc2ccccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
• InChIKey: BAHFPJFBMJTOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxopiperazine-1-carboxylate
• IUPAC Traditional name: benzyl 3-oxopiperazine-1-carboxylate
• Synonyms: Benzyl 3-oxotetrahydro-1(2H)-pyrazinecarboxylate; benzyl 3-oxopiperazine-1-carboxylate; 1-Z-3-oxopiperazine; 4-Benzyloxycarbonyl-2-piperazinone; 4-Benzyloxycarbonylpiperazin-2-one; 3-Oxopiperazine-1-carboxylic acid benzyl ester; 4-Benzyloxycarbonyl-2-piperazinone; 1-Z-3-oxopiperazine; Benzyl 3-oxopiperazine-1-carboxylate; 4-[(Benzyloxy)carbonyl]piperazin-2-one; Piperazin-2-one, N4-CBZ protected; 4-苄氧羰基-2-哌嗪酮; 3-氧代哌嗪-1-羧酸苄酯; 4-苄氧羰基-2-哌嗪酮; 1-Z-3-氧代哌嗪

Database IDs

• CAS Number: 78818-15-2
• MDL Number: MFCD00173924
• PubChem SID: 24884930; 162044939
• PubChem CID: 736777

CALCULATED PROPERTIES

• Acid pKa: 13.984802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48401988
• LogD (pH = 7.4): 0.4840198
• Log P: 0.48401988
• Molar Refractivity: 61.33 cm^3
• Polarizability: 23.785612 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 110 °C; 107-110°C; 118-122 °C; 118-122°C; 120-122°C; 138 - 140°C
• Hydrophobicity(logP): 2.001

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; >97%; 95%; 97%
• Empirical Formula (Hill Notation): C12H14N2O3

DETAILS

Sigma Aldrich - 667641

Packaging
1, 5 g in glass bottle