bis(2H3)methyl [({6-chloro-2-oxo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-3-yl}methyl)sulfanyl]phosphonate

• ChemBase ID: 160939
• Molecular Formular: C9H10ClN2O5PS
• Molecular Mass: 324.677861
• Monoisotopic Mass: 323.97365674
• SMILES: c1c(cc2c(n1)n(c(=O)o2)CSP(=O)(OC)OC)Cl
• Canonical SMILES: COP(=O)(SCn1c(=O)oc2c1ncc(c2)Cl)OC
• InChI: InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3
• InChIKey: VNKBTWQZTQIWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl [({6-chloro-2-oxo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-3-yl}methyl)sulfanyl]phosphonate
• IUPAC Traditional name: bis(^2H₃)methyl ({6-chloro-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl}methyl)sulfanylphosphonate
• Synonyms: S-[(6-Chloro-2-oxooxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-Dimethyl-d6 Ester Phosphorothioic Acid; Azametiphos-d6; CGA 18809-d6; Ciba-Geigy 18809-d6; Salmosan-d6; Snip-d6; Azamethiphos-d6

Database IDs

• CAS Number: 1189894-02-7
• PubChem SID: 162255074
• PubChem CID: 46780506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5187624
• LogD (pH = 7.4): 1.5187625
• Log P: 1.5187625
• Molar Refractivity: 69.9109 cm^3
• Polarizability: 27.934067 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Crystalline Powder
• Melting Point: 92-93°C

DETAILS

Toronto Research Chemicals - A801302

Synergistic insecticidal and acaricidal organophosphorus compound.