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3397-62-4 molecular structure
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6-chloro-1,3,5-triazine-2,4-diamine

ChemBase ID: 37117
Molecular Formular: C3H4ClN5
Molecular Mass: 145.55036
Monoisotopic Mass: 145.01552283
SMILES and InChIs

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

Cite this record

CBID:37117 http://www.chembase.cn/molecule-37117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.264068  H Acceptors
H Donor LogD (pH = 5.5) 0.4588164 
LogD (pH = 7.4) 0.4639368  Log P 0.4640025 
Molar Refractivity 37.313 cm3 Polarizability 12.109321 Å3
Polar Surface Area 90.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>300°C expand Show data source
>320 °C(lit.) expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
Safety Statements
7-16-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
mouse ... Esr1(13982) expand Show data source
Purity
95% expand Show data source
Concentration
100 ng/μL in methanol expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 100 mg expand Show data source
Empirical Formula (Hill Notation)
C3H4ClN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - C33301 external link
Packaging
25 g in poly bottle
Sigma Aldrich - 36667 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 36743 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - D289100 external link
Desethyldesisopropyl Atrazine is a metabolite of Atrazine (A794600).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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