Basic information
- CAS
614-05-1- Standard SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1.Cl.[Cl-]- InChIKey
HGYQKVVWNZFPJS-UHFFFAOYSA-N- Molecular formula
- C12H17Cl2N3O2S
- Average molar mass
- 338.3 g/mol
- Monoisotopic mass
- 337.0418534
Overview
Oxythiamine chloride hydrochloride is a hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine chloride.
Names & identifiers
- Preferred name
- Thiazolium, 3-((1,6-dihydro-2-methyl-6-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)
- IUPAC
- 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chloride;hydrochloride
- English name
- Oxythiamine chloride hydrochloride
- Molecular formula
- C12H17Cl2N3O2S
- Molecular weight
- 338.25
Names & synonyms
Oxythiamine chloride hydrochloride614-05-1OXYTHIAMINE CHLORIDE HCLHydroxythiamine chloride hydrochlorideHM0RL1Q94JCHEBI:78244RefChem:1099903Thiazolium, 3-((1,6-dihydro-2-methyl-6-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)Oxythiamine, HClOxythiamine HydrochloridehydroxythiaminOxythiamine HCl
Show more names
Oxametholone HydrochlorideOXYTHIAMINE CHLORIDE HCL CRYSTALLINEhydroxythiaminechloridehydrochloridehyl)-4-methyl-,chloride,monohydrochlorideThiamine Impurity 19（Oxythiamine Chloride HCl）
Oxythiamine (chloride hydrochloride)5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chloride;hydrochlorideMFCD000506565-(2-Hydroxyethyl)-4-methyl-3-((2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl)thiazol-3-ium chloride hydrochlorideThiazolium,3-[(1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, monohydrochloride3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chlorideOxythiamineHClUNII-HM0RL1Q94J
Properties
Computed structural properties
- Topological polar surface area
- 93.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
Collision Cross Section157.7 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 190 °C · >190°C (subl.)
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- InChI
- 1S/C12H16N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3,(H,13,14,17);2*1H
- InChIKey
- QHUYPZVMEJLSEB-UHFFFAOYSA-N
- SMILES
- CC(N1)=NC=C(C[N+]2=CSC(CCO)=C2C)C1=O.Cl.[Cl-]
- FDA UNII
- 0 RL1Q94J · HM0RL1Q94J
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 79 · NA.79
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- XJ7034100
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Usesthiamine antagonist
UsesOxythiamine chloride hydrochloride is suitable for use:as a reference standard for calibration curve generation in liquid chromatography-tandem mass spectrometry (LC-MS/MS) for oxythiamine pyrophosphate (OTPP) quantification in red blood cells as a thiamine transport inhibitor in human mammary epithelial cells (HMEC) and breast cancer cell lines in the synthesis of oxythiamineH picrolonate salt
General DescriptionOxythiamine is a thiamine antimetabolite and the source through diet is by consuming acidic thiamine rich foods.
Suppliers28 total
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Aladdin Scientific[email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
Related reactions
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Compound notes
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