benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate

• ChemBase ID: 70811
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(N[C@@H]1COC(=O)C1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1COC(=O)C1)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
• InChIKey: BNIBNUOPVTZWRT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate
• Synonyms: Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate; Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate; (S)-5-氧代四氢呋喃-3-氨基甲酸苄酯

Database IDs

• CAS Number: 87219-29-2
• MDL Number: MFCD00216569
• PubChem SID: 162036521; 24866101
• PubChem CID: 697922

CALCULATED PROPERTIES

• Acid pKa: 13.792478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2862842
• LogD (pH = 7.4): 1.2862841
• Log P: 1.2862842
• Molar Refractivity: 58.8531 cm^3
• Polarizability: 23.360073 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C(lit.)
• Optical Rotation: [α]21/D -49°, c = 1 in acetone

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H13NO4

DETAILS

Sigma Aldrich - 419249

Packaging
1, 5 g in glass bottle