4-(bromomethyl)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one

• ChemBase ID: 162974
• Molecular Formular: C7H10BrNO3
• Molecular Mass: 236.0632
• Monoisotopic Mass: 234.98440519
• SMILES: n1(c(=O)c(c(o1)C)CBr)COC
• Canonical SMILES: COCn1oc(c(c1=O)CBr)C
• InChI: InChI=1S/C7H10BrNO3/c1-5-6(3-8)7(10)9(12-5)4-11-2/h3-4H2,1-2H3
• InChIKey: NXVLWEJLMUHPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one
• IUPAC Traditional name: 4-(bromomethyl)-2-(methoxymethyl)-5-methyl-1,2-oxazol-3-one
• Synonyms: 4-(Bromomethyl)-2-(methoxymethyl)-5-methyl-3(2H)-isoxazolone; 4-Bromomethyl-2-methoxymethyl-5-methylisoxazolin-3-one

Database IDs

• CAS Number: 153201-10-6
• PubChem SID: 162257109
• PubChem CID: 10922501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7844898
• LogD (pH = 7.4): 0.7844898
• Log P: 0.7844898
• Molar Refractivity: 47.812 cm^3
• Polarizability: 18.23843 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane; DMF; Ethanol; Ethyl Acetate; Methanol
• Apperance: Colourless Oil