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

• ChemBase ID: 75735
• Molecular Formular: C6H10ClN5
• Molecular Mass: 187.6301
• Monoisotopic Mass: 187.06247303
• SMILES: n1c(nc(nc1NC(C)C)N)Cl
• Canonical SMILES: CC(Nc1nc(N)nc(n1)Cl)C
• InChI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
• InChIKey: DFWFIQKMSFGDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: desethylatrazine
• Synonyms: Atrazine-desethyl solution; 2-Amino-4-isopropylamino-6-chlorotriazine; 2-Amino-4-(isopropylamino)-6-chloro-1,3,5-triazine; 2-Amino-4-chloro-6-isopropylamino-1,3,5-triazine; Desethylatrazine; Atrazine-desethyl; 去乙基阿特拉津 溶液; 2-氨基-4-氯-6-异丙氨基-1,3,5-三嗪; 去乙基莠去津; 去乙基阿特拉津

Database IDs

• CAS Number: 6190-65-4
• EC Number: 200-659-6
• MDL Number: MFCD00078646
• Beilstein Number: 610488
• PubChem SID: 24862668; 24862636; 162040653; 24897382
• PubChem CID: 22563

CALCULATED PROPERTIES

• Acid pKa: 14.58442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5358521
• LogD (pH = 7.4): 1.5390487
• Log P: 1.5390896
• Molar Refractivity: 51.9738 cm^3
• Polarizability: 17.54558 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Ether; Ethyl Acetate; Methanol
• Apperance: White Powder
• Melting Point: 124-126°C; 134-136°C
• Flash Point: 11 °C; 51.8 °F

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• RTECS: XY5850570
• 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: 26-36; 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): C6H10ClN5

DETAILS

Apollo Scientific Ltd - OR1175T

Inhibits the growth of plants and may have pharmacological interest.

Sigma Aldrich - 31210

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

Sigma Aldrich - 36629

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 - A611750

Studies have shown compounds of this nature are of pharmacological interest. Also has been shown to inhibit the growth of plants.

REFERENCES

• Pearlman, W.M., et al.: J.A.C.S. , 70, 3726 (1948)
• Thurston, J.T., et al.: J.A.C.S., 73, 7, 2981 (1951)