4-(chloromethyl)-1,3-oxazolidine-2,5-dione

• ChemBase ID: 164435
• Molecular Formular: C4H4ClNO3
• Molecular Mass: 149.53246
• Monoisotopic Mass: 148.98797067
• SMILES: C1(=O)C(NC(=O)O1)CCl
• Canonical SMILES: ClCC1NC(=O)OC1=O
• InChI: InChI=1S/C4H4ClNO3/c5-1-2-3(7)9-4(8)6-2/h2H,1H2,(H,6,8)
• InChIKey: ALQADUBZEIRDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-oxazolidine-2,5-dione
• IUPAC Traditional name: 4-(chloromethyl)-1,3-oxazolidine-2,5-dione
• Synonyms: 4-(Chloromethyl)-2,5-oxazolidinedione

Database IDs

• CAS Number: 3981-41-7
• PubChem SID: 162258570
• PubChem CID: 21764295

CALCULATED PROPERTIES

• Acid pKa: 9.94186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15537235
• LogD (pH = 7.4): 0.15428309
• Log P: 0.15538627
• Molar Refractivity: 28.1849 cm^3
• Polarizability: 11.486306 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C369325

Intermediate in the preparation of Cycloserine (C988800).