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CAS No.: | 532-40-1 |
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Name: | THIAMINE MONOPHOSPHATE CHLORIDE |
Molecular Structure: | |
Formula: | C12H18N4O4PS.Cl |
Molecular Weight: | 380.792 |
Synonyms: | Phosphoricacid, thiamine ester (6CI);Thiamine, dihydrogen phosphate (ester) (8CI);Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-,chloride (9CI);Thiamine monophosphate chloride;Neurifosforil;Novaneurina;Phosphothiamine;Superneurina;Thiamin monophosphate;Thiaminephosphoric acid ester chloride; |
EINECS: | 208-536-9 |
Density: | 1.53[at 20℃] |
Melting Point: | ~200° |
Solubility: | 176g/L at 20℃ |
PSA: | 160.49000 |
LogP: | -1.69010 |
Conditions | Yield |
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With barium dihydroxide |
Conditions | Yield |
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With sodium pyrophosphate; pyrophosphoric acid | |
Stage #1: Thiamine hydrochloride With sodium pyrophosphate at 120℃; Stage #2: With tributyl-amine In chloroform at 25℃; | 862 g |
Conditions | Yield |
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With sulfuric acid |
4-Amino-2-methyl-5-bromomethylpyrimidine dihydrobromide
phosphoric acid mono-[2-(4-methyl-thiazol-5-yl)-ethyl] ester; disodium salt
thiamine monophosphate chloride
Conditions | Yield |
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(i) , (ii) ion exchange resin, Cl-; Multistep reaction; |
Conditions | Yield |
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With sodium pyrophosphate at 120℃; |
Conditions | Yield |
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With polyphosphoric acid at 100 - 120℃; for 4h; Temperature; |
thiamine monophosphate chloride
Conditions | Yield |
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With NaOH; H2O In water soln. of (Rh2(AcO)4)*2MeOH in hot (80°C) water and thiamin monophosphate chloride in water mixed, pH adusted to 6 with NaOH soln.; soln.allowed to stand for 1 day at room temp., crystn.; crystals filtered off, washed with water and air-dried; elem. anal.; | 67% |
Conditions | Yield |
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In methanol at 20℃; for 168h; | 60.3% |
thiamine monophosphate chloride
sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate
Conditions | Yield |
---|---|
In water; acetonitrile at 0℃; for 24h; | 55% |
Conditions | Yield |
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In water |
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The Monophosphothiamine with CAS registry number of 532-40-1 is also known as Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-,chloride (1:1). The IUPAC name is 2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate chloride. Its EINECS registry number is 208-536-9. In addition, the formula is C12H18N4O4PS.Cl and the molecular weight is 380.79.
Physical properties about Monophosphothiamine are: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 5; (3)Rotatable Bond Count: 6; (4)Tautomer Count: 3; (5)Exact Mass: 380.04749; (6)MonoIsotopic Mass: 380.04749; (7)Topological Polar Surface Area: 151; (8)Heavy Atom Count: 23; (9)Complexity: 413; (10)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]
2. InChI: InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
3. InChIKey: GUGWNSHJDUEHNJ-UHFFFAOYSA-N