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532-40-1

Basic Information
CAS No.: 532-40-1
Name: THIAMINE MONOPHOSPHATE CHLORIDE
Molecular Structure:
Molecular Structure of 532-40-1 (THIAMINE MONOPHOSPHATE CHLORIDE)
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
Synthetic route
3475-65-8

thiamine triphosphate

532-40-1

thiamine monophosphate chloride

Conditions
ConditionsYield
With barium dihydroxide
67-03-8

Thiamine hydrochloride

532-40-1

thiamine monophosphate chloride

Conditions
ConditionsYield
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
154-87-0

thiamine diphosphate

532-40-1

thiamine monophosphate chloride

Conditions
ConditionsYield
With sulfuric acid
2908-71-6, 5423-98-3, 31933-50-3

4-Amino-2-methyl-5-bromomethylpyrimidine dihydrobromide

4066-52-8, 4394-24-5

phosphoric acid mono-[2-(4-methyl-thiazol-5-yl)-ethyl] ester; disodium salt

532-40-1

thiamine monophosphate chloride

Conditions
ConditionsYield
(i) , (ii) ion exchange resin, Cl-; Multistep reaction;
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

532-40-1

thiamine monophosphate chloride

Conditions
ConditionsYield
With polyphosphoric acid at 100 - 120℃; for 4h; Temperature;

tetra[μ-acetato-bis(methanol)]dirhodium

532-40-1

thiamine monophosphate chloride

Rh(2+)*2CH3COO(1-)*CH3C4N2H(NH2)CH2NC3SH(CH3)CH2CH2OPO3H=RhC16H23N4O8PS

Conditions
ConditionsYield
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%
532-40-1

thiamine monophosphate chloride

10108-64-2

cadmium(II) chloride

C12H18N4O4PS(1+)*0.5CdCl4(2-)*2H2O

Conditions
ConditionsYield
In methanol at 20℃; for 168h;60.3%
532-40-1

thiamine monophosphate chloride

79060-88-1

sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate

C12H18N4O4PS(1+)*C32H12BF24(1-)

Conditions
ConditionsYield
In water; acetonitrile at 0℃; for 24h;55%
3475-65-8

thiamine triphosphate

532-40-1

thiamine monophosphate chloride

154-87-0

thiamine diphosphate

thiamine monophosphate

Conditions
ConditionsYield
In water
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Specification

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