Cocarboxylase

Base Information

• Chemical Name: Cocarboxylase
• CAS No.: 154-87-0
• Deprecated CAS: 55056-45-6,74992-00-0,902463-63-2,902463-63-2
• Molecular Formula: C12H19N4O7P2S^.Cl
• Molecular Weight: 460.772
• Hs Code.: 29362200
• European Community (EC) Number: 205-836-1
• UNII: XMK8K8EVIU
• DSSTox Substance ID: DTXSID6046262
• Wikipedia: Thiamine_pyrophosphate
• Wikidata: Q60998678
• NCI Thesaurus Code: C81632
• Metabolomics Workbench ID: 71497
• ChEMBL ID: CHEMBL2104121
• Mol file: 154-87-0.mol

Synonyms:Thiamine,trihydrogen pyrophosphate (ester) (8CI);Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-,chloride, P,P'-dioxide;Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-,chloride (9CI);B-Neurox;Berolase;Bioxilasi;Co-B1;Cocarbina;Cocarboxil;Cocarboxylase;Coxylase;Diphosphothiamine;Metabolase;Nutrase;Pyrolase;Pyruvodehydrase;TDP (thiamin ester);Thiaminpyrophosphate;Thiamine diphosphate;Thiamine diphosphoric acid ester chloride;Thiamine pyrophosphate;Thiaminepyrophosphate chloride;Thiamine pyrophosphate hydrochloride;Thiamine pyrophosphoric ester;Thiamine-PP;Vitamin B1 pyrophosphate chloride;

Chemical Property of Cocarboxylase

Chemical Property:

• Melting Point: 240～241℃
• PSA: 216.83000
• LogP: -1.57310
• Storage Temp.: 2-8°C
• Solubility.: H2O: soluble50mg/mL, clear to very slightly hazy, colorless
• Water Solubility.: It is soluble in water.
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 460.0138218
• Heavy Atom Count: 27
• Complexity: 568

Purity/Quality:

99% ^*data from raw suppliers

Cocarboxylase ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Biological Agents -> Vitamins and Derivatives
• Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]
• Recent ClinicalTrials: Co-administration of Thiamine Pyrophosphate and Metformin in Type 2 Diabetes
• Uses: Thiamine Pyrophosphate is a thiamine (T344185) derivative produced by enzyme thiamine pyrophosphatase. Thiamine pyrophosphate is a cofactor used to catalyze various biochemical reactions. Cocarboxylase is a thiamine (T344185) derivative produced by enzyme thiamine pyrophosphatase. Thiamine pyrophosphate is a cofactor used to catalyze various biochemical reactions. Cocarboxylase can be used in decarboxylation mechanisms in biological systems,and to investigate radical reactions of thiamin pyrophosphate in 2-oxoacid oxidoreductases.
• Therapeutic Function: Coenzyme, Metabolic

Technology Process of Cocarboxylase

There total 7 articles about Cocarboxylase which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

thiamine pyrophosphate (136-09-4) → thiamine diphosphate (154-87-0)

Guidance literature:

With hydrogenchloride; In water; at 40 ℃; pH=2 - 3; Reagent/catalyst;

Reference yield:

Thiamine hydrochloride (67-03-8,70732-86-4) → thiamine monophosphate chloride (532-40-1) + thiamine diphosphate (154-87-0)

Guidance literature:

With sodium pyrophosphate; at 120 ℃;

Reference yield:

vitamin B1 (59-43-8) → thiamine diphosphate (154-87-0)

Guidance literature:

With thiamin pyrophosphokinase; ATP; magnesium chloride; In aq. buffer; at 37 ℃; for 2h; pH=8; Inert atmosphere; Enzymatic reaction;

DOI:10.1039/c7cc03791k

upstream raw materials:

thiamin triphosphate

Thiamine hydrochloride

4-methyl-5-oxyethyl thiazol diphosphate

4-amino-5-bromomethyl-2-methylpyrimidine hydrobromide

Downstream raw materials:

2-methyl-7-(3,5-dimethylphenyl)-1-indanone

2-methyl-7-(3,5-bis(trifluoromethyl)phenyl)-1-indanone

vitamin B₁

1(3-t-butyldimethylsiloxy)phenyl-5-isopropyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane

Refernces

• 1、 Sambon, Margaux,Pavlova, Oleksandra,Alhama-Riba, Judit,Wins, Pierre,Brans, Alain,Bettendorff, Lucien. "Product inhibition of mammalian thiamine pyrophosphokinase is an important mechanism for maintaining thiamine diphosphate homeostasis". . . Retrieved 2021/12/30.
• 2、 -. "A PROCESS FOR THE PREPARATION OF A THIAMINE DERIVATIVE AND SALT THEREOF". Page/Page column 7. . Retrieved 2016/06/20.