(benzyloxy)(2-formylphenoxy)phosphinic acid

• ChemBase ID: 2781
• Molecular Formular: C14H13O5P
• Molecular Mass: 292.223781
• Monoisotopic Mass: 292.05006015
• SMILES: c1ccc(c(c1)O[P@](=O)(OCc1ccccc1)O)C=O
• Canonical SMILES: O=Cc1ccccc1O[P@](=O)(OCc1ccccc1)O
• InChI: InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
• InChIKey: PWDTUFYQEUEVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzyloxy)(2-formylphenoxy)phosphinic acid
• IUPAC Traditional name: @pasbn
• Synonyms: PASBN

Database IDs

• PubChem SID: 160966229; 46506627
• PubChem CID: 5289215

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3258861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46118852
• LogD (pH = 7.4): 0.45443946
• Log P: 2.8307514
• Molar Refractivity: 74.5907 cm^3
• Polarizability: 28.78521 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.82
• Solubility (Water): 4.41e-01 g/l

DETAILS

DrugBank - DB03078

Drug information: experimental