6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 156156
• Molecular Formular: C5H8ClN5
• Molecular Mass: 173.60352
• Monoisotopic Mass: 173.04682296
• SMILES: CCNc1nc(nc(n1)Cl)N
• Canonical SMILES: CCNc1nc(N)nc(n1)Cl
• InChI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
• InChIKey: IVENSCMCQBJAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: deisopropylatrazine
• Synonyms: Atrazine-desisopropyl solution; 6-Chloro-N2-ethyl-1,3,5-triazine-2,4-diamine; 2-Amino-4-chloro-6-(ethylamino)-s-triazine; Atrazine-desisopropyl; DIA; Deethylsimazine; Deisopropylatrazine; Desethylsimazine; F 703; G 28279; NSC 13909; Desisopropyl Atrazine; 2-Amino-4-chloro-6-ethylamino-1,3,5-triazine; Atrazine-desisopropyl; 去异丙基阿特拉津 溶液; 2-氨基-4-氯-6-乙氨基-1,3,5-三嗪; 去异丙基阿特拉津

Database IDs

• CAS Number: 1007-28-9
• EC Number: 200-659-6
• MDL Number: MFCD00078645
• Beilstein Number: 8150
• PubChem SID: 162250294; 24862635; 24862665; 24897390
• PubChem CID: 13878

CALCULATED PROPERTIES

• Acid pKa: 14.942425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1190454
• LogD (pH = 7.4): 1.1224706
• Log P: 1.1225145
• Molar Refractivity: 47.555 cm^3
• Polarizability: 15.727242 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1230
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 20/22-36
• Safety Statements: 26; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H319-H332
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; 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)
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C5H8ClN5

DETAILS

Sigma Aldrich - 36654

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

Sigma Aldrich - 36628

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D290150

A metabolite of Atrazine (ATR) (A794600).

REFERENCES

• Compton, D., et al.: Eur. J. Pharmacol., 110, 157 (1985)
• Das, P., et al.: Toxicol. Sci., 59, 127 (1985)
• Das, P., et al.: Life Sci., 73, 3123 (1985)
• Coban, A., et al.: J. Neurochem., 100, 1177 (1985)