benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate

• ChemBase ID: 150601
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1ccc(cc1)COC(=O)N[C@H]1CC(=O)OC1=O
• Canonical SMILES: O=C(N[C@H]1CC(=O)OC1=O)OCc1ccccc1
• InChI: InChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)/t9-/m0/s1
• InChIKey: OZPYEGOBGWQOSZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate
• Synonyms: N-Z-L-aspartic anhydride; N-Z-L-天冬氨酸酐

Database IDs

• CAS Number: 4515-23-5
• EC Number: 224-838-3
• MDL Number: MFCD00136820
• PubChem SID: 162244762; 24866524
• PubChem CID: 11128682

CALCULATED PROPERTIES

• Acid pKa: 12.866566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0762596
• LogD (pH = 7.4): 1.0762583
• Log P: 1.0762596
• Molar Refractivity: 59.0073 cm^3
• Polarizability: 23.493599 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-124 °C(lit.)
• Optical Rotation: [α]20/D -25°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H11NO5

DETAILS

Sigma Aldrich - 423726

Packaging
5, 25 g in glass bottle