tert-butyl 3-oxopiperazine-1-carboxylate

• ChemBase ID: 19019
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(N1CC(=O)NCC1)OC(C)(C)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h4-6H2,1-3H3,(H,10,12)
• InChIKey: FCMLWBBLOASUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxopiperazine-1-carboxylate
• Synonyms: tert-Butyl 3-oxopiperazine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-oxopiperazine; Piperazin-3-one, N1-BOC protected; 1-Boc-3-oxopiperazine; 1-Boc-3-Oxopiperazine; tert-butyl 3-oxopiperazine-1-carboxylate; 3-Oxo-piperazine-1-carboxylic acid tert-butylester; 1-Boc-3-piperazinone; tert-Butyl 3-oxo-1-piperazinecarboxylate; 3-氧代-1-哌嗪羧酸叔丁酯; 1-Boc-3-氧哌嗪

Database IDs

• CAS Number: 76003-29-7
• MDL Number: MFCD02181069
• PubChem SID: 24883923; 160982326; 24883104
• PubChem CID: 3157178

CALCULATED PROPERTIES

• Acid pKa: 14.208798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18649359
• LogD (pH = 7.4): -0.18649365
• Log P: -0.18649359
• Molar Refractivity: 50.523 cm^3
• Polarizability: 19.763334 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °C; 156-160 °C(lit.); 156-160°C; 156-160°C; 157 - 159°C
• Hydrophobicity(logP): 1.22

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C9H16N2O3

DETAILS

Sigma Aldrich - 653039

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 641057

Packaging
1, 5 g in glass bottle