4-hydroxy-5,5-dimethyl-2,5-dihydro-1,3-oxazol-2-one

• ChemBase ID: 104941
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: CC1(C)OC(=O)N=C1O
• Canonical SMILES: O=C1N=C(C(O1)(C)C)O
• InChI: InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
• InChIKey: JYJFNDQBESEHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5,5-dimethyl-2,5-dihydro-1,3-oxazol-2-one
• IUPAC Traditional name: DMO
• Synonyms: 5,5-DIMETHYL-2,4-OXAZOLIDINEDIONE

Database IDs

• CAS Number: 695-53-4
• PubChem SID: 162091745
• PubChem CID: 3081

CALCULATED PROPERTIES

• Acid pKa: 4.946299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012292923
• LogD (pH = 7.4): -1.7722291
• Log P: 0.6479711
• Molar Refractivity: 28.6252 cm^3
• Polarizability: 11.290195 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157833

(Dimethadione)
Crystalline