Name: Cocarboxylase
SKU: 154-87-0

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Basic Information

Molecular Structure:
CAS No.:	154-87-0
Name:	Cocarboxylase

Formula:	C₁₂H₁₉N₄O₇P₂S^.Cl
Molecular Weight:	460.772
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;
EINECS:	205-836-1
Melting Point:	240～241℃
Solubility:	It is soluble in water.
Safety:	22-24/25
Transport Information:	UN 1759
PSA:	216.83000
LogP:	-1.57310

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

Conditions	Yield
With meta-phosphoric acid

...Expand

: 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

Conditions	Yield
(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

Conditions	Yield
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

Conditions	Yield
With sodium pyrophosphate at 120℃;

: 59-43-8
vitamin B1

: 154-87-0
thiamine diphosphate

Conditions

Conditions	Yield
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

Conditions	Yield
In hexane; dichloromethane; ethyl acetate	97.6%

: 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

Conditions	Yield
In hexane; dichloromethane; ethyl acetate	97.5%

: 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

Conditions	Yield
In hexane; dichloromethane; ethyl acetate	83.6%

: 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

Conditions	Yield
In hexane; dichloromethane; ethyl acetate	82.5%

: 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

Conditions	Yield
In hexane; dichloromethane; ethyl acetate	75%

Raw Materials

67-03-8

2908-71-6

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Consensus Reports

Reported in EPA TSCA Inventory.

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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Consensus Reports

Specification