2-N-ethyl-4-N-(3-methylbutan-2-yl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 158400
• Molecular Formular: C11H21N5S
• Molecular Mass: 255.38294
• Monoisotopic Mass: 255.1517667
• SMILES: CCNc1nc(nc(n1)SC)NC(C)C(C)C
• Canonical SMILES: CCNc1nc(NC(C(C)C)C)nc(n1)SC
• InChI: InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
• InChIKey: IKYICRRUVNIHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-ethyl-4-N-(3-methylbutan-2-yl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: dimethamrtryne
• Synonyms: Dimethametryn; 异戊乙净

Database IDs

• CAS Number: 22936-75-0
• EC Number: 245-337-6
• MDL Number: MFCD00078649
• Beilstein Number: 528188
• PubChem SID: 162252536; 24868921
• PubChem CID: 31573

CALCULATED PROPERTIES

• Acid pKa: 14.464383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0566452
• LogD (pH = 7.4): 3.4743335
• Log P: 3.4835496
• Molar Refractivity: 78.4177 cm^3
• Polarizability: 27.738014 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY7500000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H21N5S

DETAILS

Sigma Aldrich - 45448

Legal Information
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