1,3-dimethyl 2-(hydroxyimino)propanedioate

• ChemBase ID: 41002
• Molecular Formular: C5H7NO5
• Molecular Mass: 161.11278
• Monoisotopic Mass: 161.03242233
• SMILES: C(=NO)(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(=NO)C(=O)OC
• InChI: InChI=1S/C5H7NO5/c1-10-4(7)3(6-9)5(8)11-2/h9H,1-2H3
• InChIKey: GLFGXQYUPFIXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(hydroxyimino)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(hydroxyimino)propanedioate
• Synonyms: Dimethyl 2-(hydroxyimino)malonate

Database IDs

• CAS Number: 42937-74-6
• MDL Number: MFCD00136215
• PubChem SID: 162045765
• PubChem CID: 6399477

CALCULATED PROPERTIES

• Acid pKa: 0.41729078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.582149
• LogD (pH = 7.4): -1.5829854
• Log P: 0.7934027
• Molar Refractivity: 33.1445 cm^3
• Polarizability: 13.175713 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%