methyl 3-(dimethoxyphosphoryl)propanoate

• ChemBase ID: 74978
• Molecular Formular: C6H13O5P
• Molecular Mass: 196.138181
• Monoisotopic Mass: 196.05006015
• SMILES: O(C)C(=O)CCP(=O)(OC)OC
• Canonical SMILES: COC(=O)CCP(=O)(OC)OC
• InChI: InChI=1S/C6H13O5P/c1-9-6(7)4-5-12(8,10-2)11-3/h4-5H2,1-3H3
• InChIKey: DUCGXDQPWFCMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(dimethoxyphosphoryl)propanoate
• IUPAC Traditional name: methyl 3-(dimethoxyphosphoryl)propanoate
• Synonyms: Methyl 3-(dimethoxyphosphoryl)propanoate; Dimethyl [2-(methoxycarbonyl)ethyl]phosphonate

Database IDs

• CAS Number: 18733-15-8
• MDL Number: MFCD00137948
• PubChem SID: 162039896
• PubChem CID: 87769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28487256
• LogD (pH = 7.4): -0.28487256
• Log P: -0.28487256
• Molar Refractivity: 41.8195 cm^3
• Polarizability: 17.420135 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant