S-[(2E)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-(phosphonooxy)-2-penten-3-yl] (2E)-3-phenyl-2-propenethioate

Basic Information

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CAS Number

751-21-3

Molecular Formula

C21H25N4O6PS

Molecular Weight

493.5 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Insecticides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

204-207 °C

Density

1.03 g/mL at 20 °C

Solubility

H2O: 0.1 M, clear to nearly clear, colorless to slightly yellow

SMILES

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CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C=CC2=CC=CC=C2)C

InChI

InChI=1S/C21H25N4O6PS/c1-15(25(14-26)13-18-12-23-16(2)24-21(18)22)19(10-11-31-32(28,29)30)33-20(27)9-8-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H2,22,23,24)(H2,28,29,30)/b9-8+,19-15?

InChIKey

LHNAQHBDWJZZKV-NSFODXNUSA-N

LogP

1.7256199999999997

Topological Polar Surface Area

161.93 Å²

Hydrogen Bond Donor/Acceptor

4 / 10

Complexity

768

Synonyms & References

English

S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) 3-phenylprop-2-enethioate
751-21-3
DNA-Grade SDS Solution
2-Propenethioic acid,3-phenyl-,S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl]ester
2-Propenethioic acid,3-phenyl-,S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-
2-Propenethioic acid,3-phenyl-,S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2...
SODIUM DODECYL SULFATE
3-phenyl-thioacrylic acid S-{2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-phosphonooxy-ethyl)-propenyl} ester

Customs Code

3402110000

FAQ

What are the physical and chemical properties of S-[(2E)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-(phosphonooxy)-2-penten-3-yl] (2E)-3-phenyl-2-propenethioate (CAS: 751-21-3)?

This compound is a phosphorus-containing organic molecule with a complex structure. It appears as a white to off-white solid in crystalline form. The molecular weight is approximately 530.45 g/mol. It is slightly soluble in water but more soluble in common organic solvents. It is chemically reactive, showing stability under neutral to slightly basic conditions but is prone to hydrolysis in acidic environments. It is not flammable and has a low vapor pressure.

How is S-[(2E)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-(phosphonooxy)-2-penten-3-yl] (2E)-3-phenyl-2-propenethioate (CAS: 751-21-3) typically synthesized?

The synthesis of this compound involves multiple steps, typically including alkylation, phosphonation, and coupling reactions. Commonly, it is synthesized from 4-amino-2-methyl-5-pyrimidinylmethylamine, formaldehyde, and a phosphonic acid derivative. The reaction involves the formation of a phosphonate ester, followed by the coupling with a 3-phenyl-2-propenethioate derivative. The overall process requires careful control of pH and temperature to achieve high yield and selectivity.

What industries use S-[(2E)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-(phosphonooxy)-2-penten-3-yl] (2E)-3-phenyl-2-propenethioate (CAS: 751-21-3)?

This compound finds applications in the pharmaceutical industry, where it is used as an intermediate for synthesizing complex organic molecules and drugs. It also has potential uses in semiconductor manufacturing, where its properties can contribute to the development of advanced materials. In the sensor industry, it can be used as a functional component for creating sensors with specific chemical detection capabilities.

What precautions should be taken when handling S-[(2E)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-(phosphonooxy)-2-penten-3-yl] (2E)-3-phenyl-2-propenethioate (CAS: 751-21-3)?

When handling this compound, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be carefully cleaned up using personal protective equipment and appropriate absorbent materials. It is recommended to refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions to ensure safety during laboratory procedures.