Vitamin B1 Monophosphate Chloride - ≥98% , CAS No.532-40-1

CAS: 532-40-1 Cat. No.: V341893 Molecular Weight: 380.79 EC Number: 208-536-9 PubChem CID: 10761

GRADE & PURITY ≥98%

Synonyms

Q7783877 | Superneurina | Fosbione | Phosbitamin | Tox21_112138 | MONOPHOSPHOTHIAMINE [WHO-DD] | Neurifosforil | thiamine(1+) monophosphate chloride | Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride | M

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application：

Vitamin B1 Monophosphate Chloride is a precursor of thiamine pyrophosphate, a thiamine derivative produced by enzyme thiamine pyrophosphatase. Thiamine pyrophosphate is a cofactor used to catalyze various biochemical reactions.

Specifications

Synonyms

Q7783877 | Superneurina | Fosbione | Phosbitamin | Tox21_112138 | MONOPHOSPHOTHIAMINE [WHO-DD] | Neurifosforil | thiamine(1+) monophosphate chloride | Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride | M

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751999
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751999
• Canonical Smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride
• InChIKey: GUGWNSHJDUEHNJ-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]
• Alternate CAS: 273724-21-3
• PubChem CID: 10761
• Molecular Weight: 380.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Thiamines
          • Level6 Thiamine phosphates

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Thiamines
• Direct Parent: Thiamine phosphates
• Alternative Parents: 4,5-disubstituted thiazoles Imidolactams Hydropyrimidines Alkyl phosphates Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine-phosphate - 4,5-disubstituted 1,3-thiazole - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic zwitterion - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.
• External Descriptors: organic chloride salt - thiamine phosphate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Methanol (Slightly), Water (Slightly
• Sensitivity: Hygroscopic
• Melt Point(°C): >184°C (dec.)
• Molecular Weight: 380.790 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 380.047 Da
• Monoisotopic Mass: 380.047 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3