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Name	Monophosphothiamine	EINECS	208-536-9
CAS No.	532-40-1	Density	1.53[at 20℃]
PSA	160.49000	LogP	-1.69010
Solubility	176g/L at 20℃	Melting Point	~200°
Formula	C₁₂H₁₈N₄O₄PS.Cl	Boiling Point	N/A
Molecular Weight	380.792	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;

Monophosphothiamine Synthetic route

: 3475-65-8
thiamine triphosphate

: 532-40-1
thiamine monophosphate chloride

Conditions

Conditions	Yield
With barium dihydroxide

: 67-03-8
Thiamine hydrochloride

: 532-40-1
thiamine monophosphate chloride

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
(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

Conditions	Yield
With sodium pyrophosphate at 120℃;

: 59-43-8
vitamin B1

: 532-40-1
thiamine monophosphate chloride

Conditions

Conditions	Yield
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

Conditions	Yield
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%

: 7732-18-5
water

: 532-40-1
thiamine monophosphate chloride

: 10108-64-2
cadmium(II) chloride

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In water

Monophosphothiamine 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

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