ethyl 2-{[(benzyloxy)carbonyl]amino}-2-oxoacetate

• ChemBase ID: 156705
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: CCOC(=O)C(=O)NC(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO5/c1-2-17-11(15)10(14)13-12(16)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
• InChIKey: JREYAXFCOGQLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(benzyloxy)carbonyl]amino}-2-oxoacetate
• IUPAC Traditional name: ethyl 2-{[(benzyloxy)carbonyl]amino}-2-oxoacetate
• Synonyms: Ethyl N-Z-oxamidate; 乙基N-Z-草酰胺

Database IDs

• CAS Number: 236101-09-0
• MDL Number: MFCD03095500
• Beilstein Number: 8318641
• PubChem SID: 162250842; 24886190
• PubChem CID: 3278078

CALCULATED PROPERTIES

• Acid pKa: 5.40512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6527765
• LogD (pH = 7.4): 0.326235
• Log P: 1.9977137
• Molar Refractivity: 61.5806 cm^3
• Polarizability: 24.201286 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.238 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.522

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C12H13NO5

DETAILS

Sigma Aldrich - 71425

Other Notes
Reagent for preparing amines via Gabriel reaction1