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

• ChemBase ID: 158477
• Molecular Formular: C9H10ClN2O5PS
• Molecular Mass: 324.677861
• Monoisotopic Mass: 323.97365674
• SMILES: COP(=O)(OC)SCn1c2c(cc(cn2)Cl)oc1=O
• 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: dimethyl [({6-chloro-2-oxo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-3-yl}methyl)sulfanyl]phosphonate
• IUPAC Traditional name: azamethiphos
• Synonyms: S-[(6-Chloro-2-oxooxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-Dimethyl Ester Phosphorothioic Acid; Azametiphos; CGA 18809; Ciba-Geigy 18809; Salmosan; Snip; Azamethiphos; Azamethiphos; 甲基吡啶磷

Database IDs

• CAS Number: 35575-96-3
• EC Number: 252-626-0
• MDL Number: MFCD00867611
• PubChem SID: 24868788; 162252613
• PubChem CID: 71482

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: 27.934755 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Pink Solid
• Melting Point: 89-91°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: TE8070000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H10ClN2O5PS

DETAILS

Sigma Aldrich - 45331

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A801300

Synergistic insecticidal and acaricidal organophosphorus compound.