CAS 1216850-33-7|6-Chloro-2,4-diamino-1,3,5-triazine-13C3|6-chloro(2,4,6-13C3)-1,3,5-triazine-2,4-diamine|2-氯-4,6-二氨-1,3,5-三嗪-13C3|6-chloro(2,4,6-1<s...

General Information

Structure

Molecular Formula

C₃H₄ClN₅

Molecular Mass

148.52832451

Exact Mass

148.02558735

Charge

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

Canonic Smiles

N[13c]1n[13c](N)n[13c](n1)Cl

Isomeric Smiles

[13c]1(n[13c](n[13c](n1)Cl)N)N

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

Polarizability

12.109321

Polar Surface Area

90.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

6-Chloro-2,4-diamino-1,3,5-triazine-13C32-氯-4,6-二氨-1,3,5-三嗪-13C32,4-Diamino-6-chloro-s-triazine-3C32,4-Diamino-6-chloro-1,3,5-triazine-3C32-Chloro-1,3,5-triazine-4,6-diamine-3C3Chloroammeline-3C3Deisopropyldeethyl Atrazine-3C3NSC 680830-3C32,4-Diamino-6-chlorotriazine-3C3Deethyldeisopropylatrazine-3C3AtraMod-3C32-Chloro-4,6-bis(amino)-1,3,5-triazine-3C3DACT-3C3Didealkylatrazine-3C32-Chloro-4,6-bisamino-s-triazine-3C36-Chloro-2,4-diamino-1,3,5-triazine-3C3NSC 7965-3C3Desethyldesisopropyl Atrazine-13C3

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13C3H4ClN5

Mol. Weight

mol wt 148.50 by atom % calculation

Purity

97% (CP)

Certificate of Analysis

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Safety Information

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

>320 °C(lit.)

M+3

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule 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.

TRC

D289102

Labelled Desethyldesisopropyl Atrazine (D289100). Desethyldesisopropyl Atrazine is a metabolite of Atrazine (A794600).

Molecule Details

References

PubChem Literature

From Data Sources

• Abbas, R., et al.: Toxicol. Appl. Pharmacol., 147, 15, (1990)

• Cooper, R., et al.: Toxicol. Sci., 2000, 53, 297 (1990)

• Adams, N., et al.: J. Agric. Food Chem., 38, 1411 (1990)

• Hossain, M., et al.: Toxicology, 248, 52 (1990)

References