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| CAS No.: | 18601-90-6 |
|---|---|
| Name: | Thiamine mononitrate |
| Molecular Structure: | |
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| Formula: | C12H17N5O4S |
| Molecular Weight: | 327.3595 |
| Synonyms: | thiamine nitrate |
| EINECS: | 208-537-4 |
| Melting Point: | 196-200℃ |
| PSA: | 170.20000 |
| LogP: | -1.63160 |
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Specification
The 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate is an organic compound with the formula C12H17N5O4S. The systematic name of this chemical is 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate. With the CAS registry number 18601-90-6, it is also named as Thiamine mononitrate.
The other characteristics of 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 70.37 Å2.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+]([O-])=O.n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
2. InChI:InChI=1/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
3. InChIKey:UIERGBJEBXXIGO-UHFFFAOYAD
4. Std. InChI:InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
5. Std. InChIKey:UIERGBJEBXXIGO-UHFFFAOYSA-N