2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 5841
• Molecular Formular: C10H19N5S
• Molecular Mass: 241.35636
• Monoisotopic Mass: 241.13611663
• SMILES: n1c(SC)nc(NC(C)(C)C)nc1NCC
• Canonical SMILES: CCNc1nc(SC)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
• InChIKey: IROINLKCQGIITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: shortstop
• Synonyms: N2-(1,1-Dimethylethyl)-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; 2-Ethylamino-4-methylthio-6-tert-butylamino-1,3,5-triazine; 2-Methylthio-4-ethylamino-6-tert-butylamino-s-triazine; A 1866; Clarosan; GS 14260; Igran; Igran 50; Igran 500; Prebane; Saterb; Terbutrex; Terbutryne; tert-Butryn; Terbutryn; 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE; Terbutryn; Terbutryn solution; 特丁净; 特丁净 溶液

Database IDs

• CAS Number: 886-50-0
• EC Number: 212-950-5; 200-835-2
• MDL Number: MFCD00128025
• Beilstein Number: 611817
• PubChem SID: 24869233; 24899199; 99444686; 24869504; 160969268
• PubChem CID: 13450

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4621172
• LogD (pH = 7.4): 2.8678322
• Log P: 2.876631
• Molar Refractivity: 74.0603 cm^3
• Polarizability: 25.899733 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.65
• LOG S: -3.85
• Solubility (Water): 3.40e-02 g/l

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: XY4725000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 1648; 3077
• German water hazard class: 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 36-50/53
• Safety Statements: 16-36/37; 26-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H319-H400
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H19N5S

DETAILS

DrugBank - DB08215

Drug information: experimental

Sigma Aldrich - 45904

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

Sigma Aldrich - 45677

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

Toronto Research Chemicals - T109950

A triazine herbicide.

REFERENCES

• Campanella, L., et al.: Water Res., 35, 69 (2001)
• Kwok, A., et al.: Plant Physiol., 131, 1681 (2001)
• Adler, N., et al.: Environ. Toxicol. Chem., 26, 297 (2001)