N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase ID: 158025
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: Cc1cccc(c1N(C(=O)COC)N1CCOC1=O)C
• Canonical SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
• InChI: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3
• InChIKey: UWVQIROCRJWDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC Traditional name: oxadixyl
• Synonyms: Oxadixyl; n-(2,6-dimethylphenyl)-2-methoxy-n-(2-oxo-3-oxazolidinyl)acetamide; 噁霜灵

Database IDs

• CAS Number: 77732-09-3
• MDL Number: MFCD00145052
• Beilstein Number: 7098783
• PubChem SID: 24861186; 162252161
• PubChem CID: 53735

CALCULATED PROPERTIES

• Acid pKa: 14.3888445
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7860603
• LogD (pH = 7.4): 1.7860602
• Log P: 1.7860603
• Molar Refractivity: 73.0932 cm^3
• Polarizability: 28.018572 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: AB8131400
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H18N2O4

DETAILS

Sigma Aldrich - 34365

Legal Information
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