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Cocarboxylase
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Name

Cocarboxylase

 EINECS 205-836-1
CAS No. 154-87-0 Density N/A
PSA 216.83000 LogP -1.57310
Solubility It is soluble in water. Melting Point 240～241℃
Formula C12H19N4O7P2S.Cl Boiling Point N/A
Molecular Weight 460.772 Flash Point N/A
Transport Information UN 1759 Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 154-87-0 (Cocarboxylase) Hazard Symbols N/A
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;

Article Data 16

Cocarboxylase Synthetic route

50851-39-3

thiamin triphosphate

67-03-8

Thiamine hydrochloride

A

154-87-0

thiamine diphosphate

B

10023-48-0

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

Conditions
ConditionsYield
With meta-phosphoric acid
2606-90-8

4-methyl-5-oxyethyl thiazol diphosphate

2908-71-6

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

154-87-0

thiamine diphosphate

Conditions
ConditionsYield
(i) , (ii) ion exchange resin (H+-form); Multistep reaction;
4066-53-9

diphosphoric acid 1,1-dibenzyl ester 2-[2-(4-methyl-thiazol-5-yl)-ethyl] ester; cyclohexylamine salt

154-87-0

thiamine diphosphate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (i) ion exchange resin +-form>, (ii) H2, PdCl2, MeOH, (iii) ion exchange resin --form>
2: (i) , (ii) ion exchange resin (H+-form)
View Scheme
67-03-8

Thiamine hydrochloride

A

532-40-1

thiamine monophosphate chloride

B

154-87-0

thiamine diphosphate

Conditions
ConditionsYield
With sodium pyrophosphate at 120℃;
59-43-8

vitamin B1

154-87-0

thiamine diphosphate

Conditions
ConditionsYield
With thiamin pyrophosphokinase; ATP; magnesium chloride In aq. buffer at 37℃; for 2h; pH=8; Inert atmosphere; Enzymatic reaction;
594859-88-8

5-(3-acetoxyphenyl)-4-(13-carboxy-1,1-dimethyl-3-oxatridecan-1-yl)-3,3-dimethyl-2,3-dihydrofuran

154-87-0

thiamine diphosphate

594859-89-9

1-(3-acetoxyphenyl)-5-(13-carboxy-1,1-dimethyl-3-oxatridecan-1-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane

Conditions
ConditionsYield
In hexane; dichloromethane; ethyl acetate97.6%

5-(3-t-butyldimethylsiloxyphenyl)-3,3-dimethyl-4-(1,1-dimethyl-13-succinimidoxycarbonyl-3-oxatridecan-1-yl)-2,3-dihydrofuran

154-87-0

thiamine diphosphate

1-(3-t-butyldimethylsiloxyphenyl)-4,4-dimethyl-5-(1,1-dimethyl-13-succinimidoxycarbonyl-3-oxatridecan-1-yl)-2,6,7-trioxabicyclo[3.2.0]heptane

Conditions
ConditionsYield
In hexane; dichloromethane; ethyl acetate97.5%

5-(3-t-butyldimethylsiloxyphenyl)-3,3-dimethyl-4-(1,1-dimethyl-7-succinimidoxycarbonyl-3-oxaheptyl)-2,3-dihydrofuran

154-87-0

thiamine diphosphate

1-(3-t-butyldimethylsiloxyphenyl)-4,4-dimethyl-5-(1,1-dimethyl-7-succinimidoxycarbonyl-3-oxaheptyl)-2,6,7-trioxabicyclo[3.2.0]heptane

Conditions
ConditionsYield
In hexane; dichloromethane; ethyl acetate83.6%

5-(3-acetoxyphenyl)-3,3-dimethyl-4-(1,1-dimethyl-13-succinimidoxycarbonyl-3-oxatridecan-1-yl)-2,3-dihydrofuran

154-87-0

thiamine diphosphate

1-(3-acetoxyphenyl)-4,4-dimethyl-5-(1,1-dimethyl-13-succinimidoxycarbonyl-3-oxatridecan-1-yl)-2,6,7-trioxabicyclo[3.2.0]heptane

Conditions
ConditionsYield
In hexane; dichloromethane; ethyl acetate82.5%
594859-90-2

5-(3-acetoxyphenyl)-4-(13-ethoxycarbonyl-1,1-dimethyl-3-oxatridecan-1-yl)-3,3-dimethyl-2,3-dihydrofuran

154-87-0

thiamine diphosphate

594859-91-3

1-(3-acetoxyphenyl)-5-(13-ethoxycarbonyl-1,1-dimethyl-3-oxatridecan-1-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane

Conditions
ConditionsYield
In hexane; dichloromethane; ethyl acetate75%

Cocarboxylase Consensus Reports

Reported in EPA TSCA Inventory.

Cocarboxylase Specification

The Cocarboxylase, with the CAS registry number 154-87-0, is also known as 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. It belongs to the product categories of API;Biochemistry;Vitamins;Vitamin Ingredients.This chemical's molecular formula is C12H19N4O7P2S.Cl and molecular weight is 460.76.Its EINECS number is 205-836-1. What's more,Its systematic name is Cocarboxylase. The coenzyme form of Vitamin B1 present in many animal tissues. It is a required intermediate in the pyruvate dehydrogenase complex and the ketoglutarate dehydrogenase complex. The Cocarboxylase is hygroscopic and Photosensitive.It need keep under inert gas.When you use it ,do not breathe dust and avoid contact with skin and eyes.

Physical properties about Cocarboxylase are: (1)#H bond acceptors: 11; (2)#H bond donors: 5; (3)#Freely Rotating Bonds: 8.

You can still convert the following datas into molecular structure:
(1)SMILES:[Cl-].O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N;
(2)Std. InChI:InChI=1S/C12H18N4O7P2S.ClH/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);1H;
(3)Std. InChIKey:YXVCLPJQTZXJLH-UHFFFAOYSA-N;

The toxicity data of Cocarboxylase as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular > 1gm/kg (1000mg/kg) PERIPHERAL NERVE AND SENSATION: SENSORY CHANGE INVOLVING PERIPHERAL NERVE

BEHAVIORAL: ANTIPSYCHOTIC

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 1025, 1985.
mouse LD50 intravenous 360mg/kg (360mg/kg)   Drugs in Japan Vol. -, Pg. 471, 1995.
mouse LD50 subcutaneous 2500mg/kg (2500mg/kg)   Drugs in Japan Vol. -, Pg. 471, 1995.
rat LD50 intramuscular > 500mg/kg (500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

PERIPHERAL NERVE AND SENSATION: SENSORY CHANGE INVOLVING PERIPHERAL NERVE

BEHAVIORAL: ANTIPSYCHOTIC		 Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 1025, 1985.
rat LD50 intravenous 465mg/kg (465mg/kg)   Drugs in Japan Vol. -, Pg. 471, 1995.
rat LD50 subcutaneous 5gm/kg (5000mg/kg)   Drugs in Japan Vol. -, Pg. 471, 1995.

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