2-(ethylamino)-6-methylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 156427
• Molecular Formular: C9H16N3O3PS
• Molecular Mass: 277.280401
• Monoisotopic Mass: 277.06499902
• SMILES: CCNc1nc(cc(n1)OP(=S)(OC)OC)C
• Canonical SMILES: CCNc1nc(cc(n1)C)OP(=S)(OC)OC
• InChI: InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12)
• InChIKey: FMJYNECHJIZSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-6-methylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(ethylamino)-6-methylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: 2-(Ethylamino)-6-methyl-4-pyrimidinyl dimethyl phosphorothioate; N-Desethyl-pirimiphos-methyl; 2-(乙氨基)-6-甲基-4-嘧啶基二甲基硫代磷酸酯; N-去乙基-甲基嘧啶磷

Database IDs

• CAS Number: 67018-59-1
• MDL Number: MFCD08460516
• PubChem SID: 162250565; 24860700
• PubChem CID: 6455414

CALCULATED PROPERTIES

• Acid pKa: 15.612389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7721263
• LogD (pH = 7.4): 1.9690847
• Log P: 1.9722959
• Molar Refractivity: 72.325 cm^3
• Polarizability: 27.609987 Å^3
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-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): C9H16N3O3PS

DETAILS

Sigma Aldrich - 33991

Legal Information
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