[2-(4-methylphenoxy)ethyl]phosphinate

• ChemBase ID: 4756
• Molecular Formular: C9H12O3P-
• Molecular Mass: 199.163541
• Monoisotopic Mass: 199.05240587
• SMILES: c1cc(ccc1OCCP(=O)[O-])C
• Canonical SMILES: Cc1ccc(cc1)OCCP(=O)[O-]
• InChI: InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1
• InChIKey: SATOOOGJLDLPLZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylphenoxy)ethyl]phosphinate
• IUPAC Traditional name: 2-(4-methylphenoxy)ethylphosphinate
• Synonyms: 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

Database IDs

• PubChem SID: 99443574; 160968188
• PubChem CID: 6398373; 5287517

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1965208
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0750842
• LogD (pH = 7.4): -1.112304
• Log P: 1.151
• Molar Refractivity: 49.9283 cm^3
• Polarizability: 20.085356 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -2.11
• Solubility (Water): 1.67e+00 g/l

DETAILS

DrugBank - DB07103

Drug information: experimental