3-methyl-4,5-dihydro-1,2-oxazol-5-one; morpholine

• ChemBase ID: 152426
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: CC1=NOC(=O)C1.C1COCCN1
• Canonical SMILES: C1CNCCO1.O=C1ON=C(C1)C
• InChI: InChI=1S/C4H5NO2.C4H9NO/c1-3-2-4(6)7-5-3;1-3-6-4-2-5-1/h2H2,1H3;5H,1-4H2
• InChIKey: UNTXTXCRCQLVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4,5-dihydro-1,2-oxazol-5-one; morpholine
• IUPAC Traditional name: 3-methyl-4H-1,2-oxazol-5-one; morpholine
• Synonyms: 3-Methylisoxazol-5(4H)-one morpholine salt; 3-甲基异噁唑-5(4H)-酮 吗啉盐

Database IDs

• CAS Number: 67823-26-1
• EC Number: 267-216-7
• MDL Number: MFCD00042999
• Beilstein Number: 4947695
• PubChem SID: 162246571; 24885368
• PubChem CID: 6455572

CALCULATED PROPERTIES

• Acid pKa: 8.379858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37343913
• LogD (pH = 7.4): 0.3309367
• Log P: 0.37422672
• Molar Refractivity: 22.8684 cm^3
• Polarizability: 8.942425 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT)
• Empirical Formula (Hill Notation): C8H14N2O3

DETAILS

Sigma Aldrich - 67739

Packaging
5 g in glass bottle