methyl(4-nitrophenoxy)phosphinic acid

• ChemBase ID: 6028
• Molecular Formular: C7H8NO5P
• Molecular Mass: 217.115881
• Monoisotopic Mass: 217.01400899
• SMILES: c1(ccc(cc1)[N+](=O)[O-])O[P@@](=O)(C)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)O[P@](=O)(O)C
• InChI: InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)
• InChIKey: VJPXTXIEAOSJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4-nitrophenoxy)phosphinic acid
• IUPAC Traditional name: methyl(4-nitrophenoxy)phosphinic acid
• Synonyms: METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER

Database IDs

• PubChem SID: 99444884; 160969453
• PubChem CID: 446757

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8720163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3379121
• LogD (pH = 7.4): -1.3577569
• Log P: 0.9478061
• Molar Refractivity: 48.7626 cm^3
• Polarizability: 18.648249 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.8
• LOG S: -2.11
• Solubility (Water): 1.69e+00 g/l

DETAILS

DrugBank - DB08413

Drug information: experimental