ethyl 2-{[diethoxy(sulfanylidene)-λ5-phosphanyl]oxy}-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 129192
• Molecular Formular: C14H20N3O5PS
• Molecular Mass: 373.364461
• Monoisotopic Mass: 373.08612839
• SMILES: S=P(OCC)(OCC)Oc1nn2cc(c(nc2c1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC
• InChI: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
• InChIKey: JOOMJVFZQRQWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[diethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-{[diethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate; pyrazophos
• Synonyms: Pyrazophos; Pyrazophos; 定菌磷

Database IDs

• CAS Number: 13457-18-6
• EC Number: 236-656-1
• MDL Number: MFCD00055494
• Beilstein Number: 577209
• PubChem SID: 24869187; 24899147; 162223489
• PubChem CID: 26033
• Chemspider ID: 24247
• Wikipedia Title: Pyrazophos

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1410613
• LogD (pH = 7.4): 3.1410618
• Log P: 3.1410618
• Molar Refractivity: 104.759 cm^3
• Polarizability: 36.628246 Å^3
• Polar Surface Area: 84.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4.2 mg/L in water
• Apperance: Green to brown solid
• Melting Point: 51-52 °C
• Boiling Point: Decomp. at 160 °C
• Flash Point: 32-36 °C
• Density: 1.348 g/cm^3

Safety Information

• RTECS: TF2035000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H332-H410
• GHS Precautionary statements: P273-P301 + P310-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C14H20N3O5PS

DETAILS

Sigma Aldrich - 45648

Legal Information
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