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Thiamine ion | 70-16-6

Product name:Thiamine ion

CAS No:70-16-6
MF:C12H17N4OS
MW:265.35458
CID:562172
PubChem ID:1130
Introduction
Thiamine hydrochloride is the hydrochloride salt of thiamine and an existing form of vitamin B1< Br>
Names and Identifiers
  • Thiamine ion
  • 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium
  • [3H]-Thiamine
  • Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-
  • Vitamin B1
  • Thiamine
  • thiamine cation
  • thiamine(1+)
  • CHEMBL1547
  • DTXSID50220251
  • vitaminum b1
  • NCGC00017013-05
  • C00378
  • DTXSID2023648
  • Q83187
  • SPBio_002841
  • VIB
  • 3rlb
  • Prestwick1_000631
  • Betaxin
  • Prestwick0_000631
  • SMP1_000084
  • Thiamine HCL 100 mg
  • bmse000274
  • Prestwick3_000631
  • [3H]thiamine
  • Tiamina (INN-Spanish)
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-
  • 1sbr
  • DB00152
  • NCGC00017013-06
  • UNII-X66NSO3N35
  • 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
  • SCHEMBL22129283
  • Biamine
  • vitamin B1
  • ThOH
  • TimTec1_000613
  • THIAMIN
  • VITAMIN B1
  • 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM
  • thiaminium
  • EINECS 200-425-3
  • SCHEMBL10075
  • 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium
  • 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol
  • CCRIS 5823
  • JZRWCGZRTZMZEH-UHFFFAOYSA-N
  • GTPL4629
  • [3H]-thiamine
  • NCGC00188957-01
  • 2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol
  • Vit B1
  • UNII-4ABT0J945J
  • NSC36226
  • Vitamin B 1
  • Antiberiberi factor
  • [3H]vitamin B1
  • BDBM50373877
  • 70-16-6
  • AKOS000668650
  • HSDB 220
  • NCGC00188957-02
  • BSPBio_000622
  • BPBio1_000686
  • thiamine(1+) ion
  • Thiaminum (INN-Latin)
  • thiamine
  • Prestwick2_000631
  • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
  • THD
  • DTXCID903648
  • Thiamine (Vit B1)
  • NS00002759
  • A11DA01
  • CHEBI:18385
  • 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
  • Aneurin
  • GTPL4628
  • 3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride
  • 4ABT0J945J
  • thiamin
  • InChIKey:JZRWCGZRTZMZEH-UHFFFAOYSA-N
  • Inchi:InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
  • SMILES:CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 265.11200
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Rotatable Bond Count: 4
  • Monoisotopic Mass: 265.11230735g/mol
  • Heavy Atom Count: 18
  • Complexity: 269
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 1
  • Topological Polar Surface Area: 104Ų

Experimental Properties

  • LogP: 1.18890
  • PSA: 104.15000
  • Melting Point: 250 °C (dec.)(lit.)
  • Solubility: H2O: 0.1 g/mL at 20 °C, clear, colorless
Security Information
  • RTECS:XI7350000
  • WGK Germany:1
  • Safety Instruction:S22-S24/25
  • FLUKA BRAND F CODES:3-8-10
Customs Data
  • HS CODE:2936220000
  • Customs Data:

    China Customs Code:

    2936220000
Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Thiophenol ,  Hydrochloric acid Solvents: Methanol ,  Water
Reference
Stable free radicals. III. Reactions of stable nitroxide radicals with S-radicals derived from benzenethiols and thiamine
Murayama, Keisuke; et al, Bulletin of the Chemical Society of Japan, 1969, 42(7), 1942-7
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