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

• ChemBase ID: 37117
• Molecular Formular: C3H4ClN5
• Molecular Mass: 145.55036
• Monoisotopic Mass: 145.01552283
• SMILES: c1(nc(nc(n1)N)N)Cl
• Canonical SMILES: Nc1nc(N)nc(n1)Cl
• InChI: InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
• InChIKey: FVFVNNKYKYZTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-chloro-4,6-diaminotriazine
• Synonyms: Desethyl-desisopropyl-atrazine; 6-Chloro-2,4-diamino-1,3,5-triazine; 2-Chloro-4,6-diamino-1,3,5-triazine; 2,4-Diamino-6-chloro-1,3,5-triazine; 2,4-Diamino-6-chloro-s-triazine; NSC 680830; 2,4-Diamino-6-chlorotriazine; 2-Chloro-1,3,5-triazine-4,6-diamine; NSC 7965; 2-Chloro-4,6-bis(amino)-1,3,5-triazine; 2-Chloro-4,6-bisamino-s-triazine; AtraMod; Chloroammeline; DACT; Deethyldeisopropylatrazine; Deisopropyldeethyl Atrazine; Didealkylatrazine; Desethyldesisopropyl Atrazine; 6-Chloro-1,3,5-triazine-2,4-diamine; Atrazine-desethyl-desisopropyl; Atrazine-desethyl-desisopropyl solution; Atrazine-desethyl-desisopropyl; 6-氯-2,4-氨基-1,3,5-三嗪; 2-氯-4,6-二氨-1,3,5-三嗪; 2-氯-4,6-二氨-1,3,5-三嗪; 2-氯-4,6-二氨基-1,3,5-三嗪; 去乙基-去异丙基阿特拉津 溶液; 6-氯-2,4-二氨基-1,3,5-三嗪

Database IDs

• CAS Number: 3397-62-4
• EC Number: 200-659-6; 222-260-6
• MDL Number: MFCD00006054
• Beilstein Number: 124340
• PubChem SID: 161000424; 24862687; 24897391; 24862749; 24892607
• PubChem CID: 18831

CALCULATED PROPERTIES

• Acid pKa: 15.264068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4588164
• LogD (pH = 7.4): 0.4639368
• Log P: 0.4640025
• Molar Refractivity: 37.313 cm^3
• Polarizability: 12.109321 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C; >320 °C(lit.)
• Flash Point: 11 °C; 51.8 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: 95%
• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C3H4ClN5

DETAILS

Sigma Aldrich - C33301

Packaging
25 g in poly bottle

Sigma Aldrich - 36667

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

Sigma Aldrich - 36743

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

Toronto Research Chemicals - D289100

Desethyldesisopropyl Atrazine is a metabolite of Atrazine (A794600).

REFERENCES

• Adams, N., et al.: J. Agric. Food Chem., 38, 1411 (1990)
• Abbas, R., et al.: Toxicol. Appl. Pharmacol., 147, 15, (1990)
• Cooper, R., et al.: Toxicol. Sci., 2000, 53, 297 (1990)
• Hossain, M., et al.: Toxicology, 248, 52 (1990)