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

• ChemBase ID: 157843
• Molecular Formular: C9H17N5S
• Molecular Mass: 227.32978
• Monoisotopic Mass: 227.12046657
• SMILES: CCNc1nc(nc(n1)SC)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)SC
• InChI: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
• InChIKey: RQVYBGPQFYCBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: ametryn
• Synonyms: 2-Ethylamino-4-isopropylamino-6-methylthio-1,3,5-triazine; Ametryn; 2-乙胺基-4-异丙胺基-6-甲硫基-1,3,5-三嗪; 莠灭净

Database IDs

• CAS Number: 834-12-8
• EC Number: 212-634-7
• MDL Number: MFCD00055398
• Beilstein Number: 613099
• PubChem SID: 24872606; 162251979; 24868770; 24899208
• PubChem CID: 13263

CALCULATED PROPERTIES

• Acid pKa: 14.632624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1660335
• LogD (pH = 7.4): 2.5867314
• Log P: 2.5960543
• Molar Refractivity: 69.4221 cm^3
• Polarizability: 24.062666 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY9100000
• 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: 36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg; ampule of 500 mg
• Empirical Formula (Hill Notation): C9H17N5S

DETAILS

Sigma Aldrich - 45321

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