methyl 2-(dimethoxyphosphoryl)-2-acetamidoacetate

• ChemBase ID: 53046
• Molecular Formular: C7H14NO6P
• Molecular Mass: 239.162921
• Monoisotopic Mass: 239.0558738
• SMILES: P(=O)(C(C(=O)OC)NC(=O)C)(OC)OC
• Canonical SMILES: COC(=O)C(P(=O)(OC)OC)NC(=O)C
• InChI: InChI=1S/C7H14NO6P/c1-5(9)8-6(7(10)12-2)15(11,13-3)14-4/h6H,1-4H3,(H,8,9)
• InChIKey: MXNIODZSMNMILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(dimethoxyphosphoryl)-2-acetamidoacetate
• IUPAC Traditional name: methyl 2-(dimethoxyphosphoryl)-2-acetamidoacetate
• Synonyms: Methyl 2-acetamido-2-(dimethoxyphosphoryl)acetate

Database IDs

• CAS Number: 89524-99-2
• MDL Number: MFCD08443722
• PubChem SID: 162057809
• PubChem CID: 11746707

CALCULATED PROPERTIES

• Acid pKa: 11.420555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95825666
• LogD (pH = 7.4): -0.95829403
• Log P: -0.9582562
• Molar Refractivity: 49.6674 cm^3
• Polarizability: 20.578146 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%