methoxy(undecyl)phosphinic acid

• ChemBase ID: 5848
• Molecular Formular: C12H27O3P
• Molecular Mass: 250.314741
• Monoisotopic Mass: 250.16978135
• SMILES: C(CCCCCCCCCC)[P@@](=O)(OC)O
• Canonical SMILES: CCCCCCCCCCC[P@@](=O)(OC)O
• InChI: InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)
• InChIKey: JBVUSHKPEBKWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methoxy(undecyl)phosphinic acid
• IUPAC Traditional name: methoxy(undecyl)phosphinic acid
• Synonyms: METHOXYUNDECYLPHOSPHINIC ACID

Database IDs

• PubChem SID: 160969275; 99444693
• PubChem CID: 446977

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.956364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2901622
• LogD (pH = 7.4): 1.2661833
• Log P: 3.5716906
• Molar Refractivity: 67.8647 cm^3
• Polarizability: 27.250963 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.89
• LOG S: -3.23
• Solubility (Water): 1.49e-01 g/l

DETAILS

DrugBank - DB08222

Drug information: experimental