(diethylamino)(ethoxy)phosphinic acid

• ChemBase ID: 6261
• Molecular Formular: C6H16NO3P
• Molecular Mass: 181.169901
• Monoisotopic Mass: 181.08678001
• SMILES: CCO[P@](=O)(N(CC)CC)O
• Canonical SMILES: CCO[P@](=O)(N(CC)CC)O
• InChI: InChI=1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)
• InChIKey: DUNFIZRDIMDMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diethylamino)(ethoxy)phosphinic acid
• IUPAC Traditional name: diethylamino(ethoxy)phosphinic acid
• Synonyms: ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE

Database IDs

• PubChem SID: 160969686; 99445129
• PubChem CID: 15083623

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0237138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8231381
• LogD (pH = 7.4): -2.0713377
• Log P: 0.30075696
• Molar Refractivity: 44.7088 cm^3
• Polarizability: 17.428608 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.28
• LOG S: -0.59
• Solubility (Water): 4.64e+01 g/l

DETAILS

DrugBank - DB08658

Drug information: experimental