3-(diethoxyphosphoryl)propanoic acid

• ChemBase ID: 74947
• Molecular Formular: C7H15O5P
• Molecular Mass: 210.164761
• Monoisotopic Mass: 210.06571021
• SMILES: O=C(CCP(=O)(OCC)OCC)O
• Canonical SMILES: CCOP(=O)(OCC)CCC(=O)O
• InChI: InChI=1S/C7H15O5P/c1-3-11-13(10,12-4-2)6-5-7(8)9/h3-6H2,1-2H3,(H,8,9)
• InChIKey: YLIOJOOKMJEHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethoxyphosphoryl)propanoic acid
• IUPAC Traditional name: 3-(diethoxyphosphoryl)propanoic acid
• Synonyms: 3-(Diethylphosphono)propanoic acid

Database IDs

• CAS Number: 3095-96-3
• MDL Number: MFCD00466707
• PubChem SID: 162039865
• PubChem CID: 2773736

CALCULATED PROPERTIES

• Acid pKa: 4.607189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.612919
• LogD (pH = 7.4): -2.3980348
• Log P: 0.33132917
• Molar Refractivity: 46.5476 cm^3
• Polarizability: 18.998146 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant