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

• ChemBase ID: 5041
• Molecular Formular: C8H14ClN5
• Molecular Mass: 215.68326
• Monoisotopic Mass: 215.09377315
• SMILES: n1c(Cl)nc(nc1NCC)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)Cl
• InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
• InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: atrazine
• Synonyms: 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE; 2-CHLORO-4-ETHYLAMINO-6-ISOPROPYLAMINO-sym-TRIAZINE; Atrazine solution; 6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino)-6-(2-propylamino)-s-triazine; AAtrex; Gesamprim; Gesaprim; Atrazine; 250MG - Atrazine; 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine; Atrazine; 6-Chloro-N4-ethyl-N2-(prop-2-yl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino)-6-[(prop-2-yl)amino]-1,3,5-triazine; Atrazine; 6-Chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine; 阿特拉津 溶液; 2-氯-4-乙氨基-6-异丙氨基-1,3,5-三嗪; 阿特拉津

Database IDs

• CAS Number: 1912-24-9
• EC Number: 200-659-6; 217-617-8
• MDL Number: MFCD00041810
• Beilstein Number: 612020
• PubChem SID: 24868787; 24871790; 24899206; 24862684; 160968473; 99443863; 24872608
• PubChem CID: 2256
• CHEBI ID: 15930
• CHEMBL: 15063
• Chemspider ID: 2169
• DrugBank ID: DB07392
• KEGG ID: C06551
• Unique Ingredient Identifier: QJA9M5H4IM
• Wikipedia Title: Atrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1954398
• LogD (pH = 7.4): 2.1975744
• Log P: 2.1976016
• Molar Refractivity: 62.2158 cm^3
• Polarizability: 21.194159 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -3.9
• Solubility (Water): 2.75e-02 g/l

PROPERTIES

Physical Property

• Solubility: 7 mg/100 mL in water; Chloroform; DMSO; Methanol; Water
• Apperance: colorless solid; White to Off-White Solid
• Melting Point: 171-174°C; 171-174°C; 175°C
• Boiling Point: 200°C
• Flash Point: -10 °C; 11 °C; 14 °F; 51.8 °F
• Density: 1.187 gcm^-3

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Harmful
• RTECS: XY5600000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Irritant (Xi); Harmful (Xn)
• UN Number: 1230; 2398
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 11-38-52/53; 43-48/22-50/53; R:20/22-36-40-43
• Safety Statements: 16-61; 36/37-60-61; 7-16-36/37-45; S:46-36/37
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H315-H412; H317-H373-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P210-P273; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 2398 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Concentration: 100 ng/μL in methanol; 1000 μg/mL in methyl tert-butyl ether
• Grade: analytical standard; certified reference material; PESTANAL®, analytical standard; TraceCERT®
• Packaging: ampule of 1 mL; ampule of 100 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C8H14ClN5

DETAILS

MP Biomedicals - 05203806

MP Biomedicals Rare Chemical collection

DrugBank - DB07392

Drug information: experimental

Sigma Aldrich - 31212

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

Sigma Aldrich - 90935

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 45330

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 - A794600

Selective herbicide. Potential symptoms of overexposure are irritation of eyes and skin; dermatitis, skin sensitization; dyspnea, weakness, incoordination, salivation; hypothermia; liver injury.

REFERENCES

• Dalgaard-Mikkelsen, S., et al.: Pharmacol. Rev., 14, 225 (1962)
• Muller, K., et al.: J. Environ. Qual., 31, 309 (1962)
• Backhaus, T., et al.: Environ. Toxicol. Chem., 23, 258 (1962)