(cyclohexylmethoxy)(2-formylphenoxy)phosphinic acid

• ChemBase ID: 2816
• Molecular Formular: C14H19O5P
• Molecular Mass: 298.271421
• Monoisotopic Mass: 298.09701034
• SMILES: c1ccc(c(c1)O[P@](=O)(OCC1CCCCC1)O)C=O
• Canonical SMILES: O=Cc1ccccc1O[P@](=O)(OCC1CCCCC1)O
• InChI: InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
• InChIKey: YBEVTZVQKMYQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylmethoxy)(2-formylphenoxy)phosphinic acid
• IUPAC Traditional name: cyclohexylmethoxy(2-formylphenoxy)phosphinic acid
• Synonyms: PAS219

Database IDs

• PubChem SID: 160966264; 46508764
• PubChem CID: 5287461

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3681757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8516917
• LogD (pH = 7.4): 0.8442585
• Log P: 3.2205617
• Molar Refractivity: 75.7231 cm^3
• Polarizability: 29.5367 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.34
• LOG S: -2.66
• Solubility (Water): 6.50e-01 g/l

DETAILS

DrugBank - DB03114

Drug information: experimental