methylphosphinic acid

• ChemBase ID: 2558
• Molecular Formular: CH5O2P
• Molecular Mass: 80.022961
• Monoisotopic Mass: 80.00271603
• SMILES: CP(=O)O
• Canonical SMILES: CP(=O)O
• InChI: InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)
• InChIKey: BCDIWLCKOCHCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylphosphinic acid
• IUPAC Traditional name: @methylphosphinic acid
• Synonyms: Methylphosphinic Acid

Database IDs

• CAS Number: 4206-94-4
• PubChem SID: 160966008; 46508696
• PubChem CID: 3396560; 6369390

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.31328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.401989
• LogD (pH = 7.4): -3.450051
• Log P: -1.1869
• Molar Refractivity: 15.9532 cm^3
• Polarizability: 6.4507523 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.23
• LOG S: 0.94
• Solubility (Water): 6.91e+02 g/l

DETAILS

DrugBank - DB02845

Drug information: experimental