methylphosphinate

• ChemBase ID: 2538
• Molecular Formular: CH4O2P-
• Molecular Mass: 79.015021
• Monoisotopic Mass: 78.994891
• SMILES: CP(=O)[O-]
• Canonical SMILES: [O-]P(=O)C
• InChI: InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1
• InChIKey: BCDIWLCKOCHCIH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methylphosphinate
• IUPAC Traditional name: methylphosphinic acid
• Synonyms: Methylphosphonic Acid Ester Group

Database IDs

• PubChem SID: 46507849; 160965988
• PubChem CID: 6369389; 3396559

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.31328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.401989
• LogD (pH = 7.4): -3.450051
• Log P: -1.1869
• Molar Refractivity: 14.8315 cm^3
• Polarizability: 6.331623 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.26
• LOG S: 0.61
• Solubility (Water): 3.94e+02 g/l

DETAILS

DrugBank - DB02825

Drug information: experimental