Basic Information | Post buying leads | Suppliers | Cas Database |
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 | 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 |
thiamin triphosphate
Thiamine hydrochloride
A
thiamine diphosphate
B
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
Conditions | Yield |
---|---|
With meta-phosphoric acid |
4-methyl-5-oxyethyl thiazol diphosphate
4-amino-5-bromomethyl-2-methylpyrimidine hydrobromide
thiamine diphosphate
Conditions | Yield |
---|---|
(i) , (ii) ion exchange resin (H+-form); Multistep reaction; |
diphosphoric acid 1,1-dibenzyl ester 2-[2-(4-methyl-thiazol-5-yl)-ethyl] ester; cyclohexylamine salt
thiamine diphosphate
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 |
Conditions | Yield |
---|---|
With sodium pyrophosphate at 120℃; |
Conditions | Yield |
---|---|
With thiamin pyrophosphokinase; ATP; magnesium chloride In aq. buffer at 37℃; for 2h; pH=8; Inert atmosphere; Enzymatic reaction; |
5-(3-acetoxyphenyl)-4-(13-carboxy-1,1-dimethyl-3-oxatridecan-1-yl)-3,3-dimethyl-2,3-dihydrofuran
thiamine diphosphate
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 | Yield |
---|---|
In hexane; dichloromethane; ethyl acetate | 97.6% |
thiamine diphosphate
Conditions | Yield |
---|---|
In hexane; dichloromethane; ethyl acetate | 97.5% |
thiamine diphosphate
Conditions | Yield |
---|---|
In hexane; dichloromethane; ethyl acetate | 83.6% |
thiamine diphosphate
Conditions | Yield |
---|---|
In hexane; dichloromethane; ethyl acetate | 82.5% |
5-(3-acetoxyphenyl)-4-(13-ethoxycarbonyl-1,1-dimethyl-3-oxatridecan-1-yl)-3,3-dimethyl-2,3-dihydrofuran
thiamine diphosphate
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 | Yield |
---|---|
In hexane; dichloromethane; ethyl acetate | 75% |
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. |