2-N,4-N-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 158294
• Molecular Formular: C8H15N5S
• Molecular Mass: 213.3032
• Monoisotopic Mass: 213.10481651
• SMILES: CCNc1nc(nc(n1)SC)NCC
• Canonical SMILES: CCNc1nc(NCC)nc(n1)SC
• InChI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
• InChIKey: MGLWZSOBALDPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,4-N-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: simetryn
• Synonyms: 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine; Simetryn; 2,4-双(乙氨基)-6-甲硫基-1,3,5-三嗪; 西草净

Database IDs

• CAS Number: 1014-70-6
• EC Number: 213-801-7
• MDL Number: MFCD00078720
• Beilstein Number: 11728
• PubChem SID: 24899207; 162252430; 24869208
• PubChem CID: 13905

CALCULATED PROPERTIES

• Acid pKa: 14.909876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7319511
• LogD (pH = 7.4): 2.169541
• Log P: 2.1794794
• Molar Refractivity: 65.0033 cm^3
• Polarizability: 22.227 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY4025000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C8H15N5S

DETAILS

Sigma Aldrich - 45660

Legal Information
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