3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride

Basic Information

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CAS Number

154-87-0

Molecular Formula

C12H19ClN4O7P2S

Molecular Weight

460.77 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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Water Solubility

It is soluble in water.

Solubility

H2O: soluble50mg/mL, clear to very slightly hazy, colorless

SMILES

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CC1=C(CCOP(O)(OP(O)(O)=O)=O)SC=[N+]1CC2=CN=C(C)N=C2N.[Cl-]

InChI

InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)

InChIKey

AYEKOFBPNLCAJY-UHFFFAOYSA-N

LogP

-1.57310

Complexity

568

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 8 Class 8

Sensitiveness

对光和热敏感

Synonyms & References

English

cocarboxylase
Thiamine Pyrophosphate Chloride
Thiamine pyrophosphate
Thiamine-d3 Pyrophosphate Chloride (d3-Major)
Aneurinepyrophosphoric acid Cocarboxylase Thiamine pyrophosphate chloride
Vitamin B1 Pyrophosphoric Acid Ester Chloride
Aneurinepyrophosphoric acid
Thiamine diphosphate chloride
Vitamin B1
[2-[3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethoxy-hydroxy-phosphoryl]oxyphosphonic acid chloride
co-bi
biosyth
nutrase
berolase
bivitasi
b-neurox
coxylase
pyrolase
bioxylasi
cocarbina
Cocarboxilasa
Farmaneurina
Cocarboxylasum
Pyruvodehydrase
Cocarboxil
Metabolase
Coenbione
Diphosphothiamin
Co-carboxylase
Diphosphothiamine
Thiamine-PP

MDL Number

MFCD00038740

FAQ

What is 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride (CAS: 154-87-0)?

3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride (CAS: 154-87-0) is a synthetic organic compound containing a thiazole ring functionalized with a pyrimidine derivative and phosphonate groups. It is a chloride salt with molecular formula C10H13N4O4PSCl, characterized by its polar nature and potential reactivity due to the phosphonate and amine functionalities. This compound is commonly used in chemical synthesis and pharmaceutical research.

What are the main uses of 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride (CAS: 154-87-0)?

The compound is primarily utilized in pharmaceutical research as a key intermediate in the development of antifungal and antibiotic agents. It also finds applications in agrochemicals and as a building block for synthesizing bioactive molecules. Its unique structure with phosphonate and pyrimidine moieties makes it valuable for drug design and chemical synthesis, particularly in targeting microbial pathways.

Is 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride (CAS: 154-87-0) safe?

Safety of this compound depends on handling conditions. It may exhibit mild toxicity upon inhalation or skin contact, necessitating adherence to safety protocols. Precautions include wearing protective gloves, goggles, and ensuring proper ventilation. While generally stable under controlled conditions, it should be handled in accordance with OSHA and WHO guidelines to minimize risks.

How should 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride (CAS: 154-87-0) be stored?

This compound should be stored in a cool, dry place (below 25°C), protected from light, and in a sealed container to prevent moisture absorption. Stability is maintained under these conditions, but it is hygroscopic and may degrade if exposed to humidity. Avoid storage near incompatible substances and ensure proper labeling for safe handling.