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Isotope-labelled compounds

Simazine D5

Also known as 6-chloro-2-N-ethyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine, Simazine-d5, TMIJ-0491

CAS 220621-41-0Formula C7H12ClN5Molar mass 206.69 g/mol
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Simazine D5 chemical structure, C7H12ClN5, CAS 220621-41-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
220621-41-0
Formula
C7H12ClN5
Molar mass
206.69 g/mol
HS code
284590
Category
Isotope-labelled compounds

What is Simazine D5?

Plain description, key identifiers and synonyms

Simazine D5 is a chemical substance with the molecular formula C7H12ClN5 and a molar mass of 206.69 g/mol. Its CAS registry number is 220621-41-0. The IUPAC name is 6-chloro-2-N-ethyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
6-chloro-2-N-ethyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
CAS number
220621-41-0
Molecular formula
C7H12ClN5
InChIKey
ODCWYMIRDDJXKW-WNWXXORZSA-N
InChI
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/i1D3,3D2
Canonical SMILES
CCNc1nc(Cl)nc(NCC)n1
Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)Cl)NCC

Synonyms

  • 6-chloro-2-N-ethyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
  • Simazine-d5
  • TMIJ-0491
  • Simazine D5 100 |Ig/mL in Acetonitrile
  • Simazine D5 100 microg/mL in Acetonitrile
  • 6-chloro-N2-ethyl-N4-[(1,1,2,2,2-?H?)ethyl]-1,3,5-triazine-2,4-diamine

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
206.69 g/molcalc.
Exact mass
206.1095 Dacalc.
LogP (octanol/water)
1.39calc.
Topological polar surface area
62.73 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
4calc.
Heavy atoms
13calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.57calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ncncn1

c1ncncn1

1 ring, 6 atoms, the 1,3,5-Triazine ring system.

1,908 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Simazine D5 suppliers

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Where suppliers are based

1 supplier in 0 countries

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Simazine D5 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Simazine D5 is traded under.

HS 2845.90Indicative HS code

Compounds, inorganic or organic, of such isotopes, whether or not chemically defined

World exports in 2024
$2.67B
+19.0% vs 2023, imports $1.67B
2019 to 2024
Top exporters
  1. Ireland55.3%
  2. Hong Kong11.8%
  3. United States10.7%
Top importers
  1. China24.3%
  2. Ireland21.9%
  3. South Korea13.3%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Simazine D5 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Simazine D5, based on the data on this page

What is Simazine D5?

Simazine D5 is a chemical substance with the molecular formula C7H12ClN5 and a molar mass of 206.69 g/mol. Its CAS registry number is 220621-41-0. The IUPAC name is 6-chloro-2-N-ethyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine.

What is the CAS number of Simazine D5?

The CAS registry number of Simazine D5 is 220621-41-0.

What is the molecular formula and weight of Simazine D5?

The molecular formula of Simazine D5 is C7H12ClN5 and its molar mass is 206.69 g/mol.

What is Simazine D5 used for?

Known uses and roles of Simazine D5 include isotope-labelled compounds in research and laboratory.

Is Simazine D5 hazardous?

No GHS hazard classification for Simazine D5 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Simazine D5?

Simazine D5 is usually classified under HS code 284590 (Isotopes other than those of heading 2844, compounds, inorganic or organic, of such…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simazine D5?

CompoundList lists 1 supplier of Simazine D5. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Simazine D5?

Suppliers quote Simazine D5 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Simazine D5

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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