Cocarboxylase supplier | CasNO.154-87-0

Name
Cocarboxylase
EINECS 205-836-1
CAS No. 154-87-0
Article Data16
CAS DataBase
Density
Solubility It is soluble in water.
Melting Point 240～241℃
Formula C₁₂H₁₉N₄O₇P₂S^.Cl
Boiling Point
Molecular Weight 460.772
Flash Point
Transport Information UN 1759
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
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;
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%

: 3153-26-2
bis(acetylacetonate)oxovanadium

: 7732-18-5
water

: 154-87-0
thiamine diphosphate

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: PV14O42(9-)*3C2H7N*3H(1+)*2C12H17N4O4PS*6H3O(1+)

Conditions

Conditions	Yield
With nitric acid at 20 - 100℃; for 75h; pH=3; Sealed tube; High pressure;	73%

...Expand

: 585-25-1
octane-2,3-dione

: 154-87-0
thiamine diphosphate

A: 1421833-45-5
(3S)-3-hydroxy-3-methylnonane-2,4-dione

B: 1421833-43-3
3-hydroxy-3-pentylpentane-2,4-dione

Conditions

Conditions	Yield
With ethylenediaminetetraacetic acid; acetylacetoin synthase; magnesium sulfate In aq. phosphate buffer at 30 - 80℃; for 20.3333h; pH=6.5; Enzymatic reaction;	A 68% B 30%

...Expand

: 154-87-0
thiamine diphosphate

: 532-40-1
thiamine monophosphate chloride

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; iodide

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; dihydrogenphosphate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; fluoride-dihydro fluoride

Conditions

Conditions	Yield
With sulfuric acid

: 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%

: 3153-26-2
bis(acetylacetonate)oxovanadium

: 7732-18-5
water

: 154-87-0
thiamine diphosphate

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: PV14O42(9-)*3C2H7N*3H(1+)*2C12H17N4O4PS*6H3O(1+)

Conditions

Conditions	Yield
With nitric acid at 20 - 100℃; for 75h; pH=3; Sealed tube; High pressure;	73%

...Expand

: 585-25-1
octane-2,3-dione

: 154-87-0
thiamine diphosphate

A: 1421833-45-5
(3S)-3-hydroxy-3-methylnonane-2,4-dione

B: 1421833-43-3
3-hydroxy-3-pentylpentane-2,4-dione

Conditions

Conditions	Yield
With ethylenediaminetetraacetic acid; acetylacetoin synthase; magnesium sulfate In aq. phosphate buffer at 30 - 80℃; for 20.3333h; pH=6.5; Enzymatic reaction;	A 68% B 30%

...Expand

: 154-87-0
thiamine diphosphate

: 532-40-1
thiamine monophosphate chloride

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; iodide

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; dihydrogenphosphate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; fluoride-dihydro fluoride

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 129681-12-5
3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; hydrochloride

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; bromide hydrobromide

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; nitrate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; perchlorate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; hydrogen sulfate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; naphthalene-2-sulfonate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; bis phosphate

Conditions

Conditions	Yield
With sulfuric acid

: 154-87-0
thiamine diphosphate

: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonooxy-ethyl)-thiazolium; disulfate

Conditions

Conditions	Yield
With sulfuric acid

: 76849-54-2
t-butyl pyruvate

: 154-87-0
thiamine diphosphate

: 76849-52-0
C19H31N4O10P2S(1+)*Cl(1-)

Conditions

Conditions	Yield
With tetra(n-butyl)ammonium hydroxide; sodium t-butanolate 1) water; 2) DMF, -5 deg C, 30 min; Multistep reaction;

: 50-00-0
formaldehyd

: 154-87-0
thiamine diphosphate

: 2-Hydroxymethylthiamine diphosphate

Conditions

Conditions	Yield
With sodium hydroxide In various solvent(s) at 20℃; for 24h; pH=5.6; Addition;

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.

Product Name

Cocarboxylase

Synthetic route

Cocarboxylase Consensus Reports

Cocarboxylase Specification

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