6-chloro(2,4,6-13C3)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 136274
• Molecular Formular: C3H4ClN5
• Molecular Mass: 148.52832451
• Monoisotopic Mass: 148.02558735
• SMILES: [13c]1(n[13c](n[13c](n1)Cl)N)N
• Canonical SMILES: N[13c]1n[13c](N)n[13c](n1)Cl
• InChI: InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: FVFVNNKYKYZTJU-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro(2,4,6-^1^3C₃)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro(2,4,6-^1^3C₃)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-2,4-diamino-1,3,5-triazine-13C3; 2,4-Diamino-6-chloro-1,3,5-triazine-3C3; 2,4-Diamino-6-chloro-s-triazine-3C3; NSC 680830-3C3; 2,4-Diamino-6-chlorotriazine-3C3; 2-Chloro-1,3,5-triazine-4,6-diamine-3C3; NSC 7965-3C3; 2-Chloro-4,6-bis(amino)-1,3,5-triazine-3C3; 2-Chloro-4,6-bisamino-s-triazine-3C3; 6-Chloro-2,4-diamino-1,3,5-triazine-3C3; AtraMod-3C3; Chloroammeline-3C3; DACT-3C3; Deethyldeisopropylatrazine-3C3; Deisopropyldeethyl Atrazine-3C3; Didealkylatrazine-3C3; Desethyldesisopropyl Atrazine-13C3; 2-氯-4,6-二氨-1,3,5-三嗪-13C3

Database IDs

• CAS Number: 1216850-33-7
• MDL Number: MFCD09840347
• PubChem SID: 162230545
• PubChem CID: 45038859

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

• Melting Point: >320 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 148.50 by atom % calculation
• Empirical Formula (Hill Notation): 13C3H4ClN5

DETAILS

Sigma Aldrich - 718394

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D289102

Labelled Desethyldesisopropyl Atrazine (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)