Cimetidine sulfoxide - ≥99% , CAS No.54237-72-8

CAS: 54237-72-8 Cat. No.: C275869 Molecular Weight: 268.34 EC Number: 641-511-4 PubChem CID: 62949

GRADE & PURITY ≥99%

Synonyms

Guanidine, N-cyano-N'-methyl-N''-(2-((S)-((4-methyl-1H-imidazol-5-yl)methyl)sulfinyl)ethyl)- | cimetidine S-oxide | (+/-)-CIMETIDINE S-OXIDE | BS-52765 | Cimetidine sulfoxide, (-)- | N-Cyano-N'-methyl-N'-[2-((4-methyl-5-imidazolyl)methyl sulphinyl)ethyl]g

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

product description：

Cimetidine sulfoxide (Cimetidine sulphoxide) is a sulfoxide metabolite of Cimetidine. Cimetidine is a histamine H2-receptor antagonist. Cimetidine has the potential for peptic ulcer disease and upper gastrointestinal haemorrhage treatment。

Specifications

Synonyms

Guanidine, N-cyano-N'-methyl-N''-(2-((S)-((4-methyl-1H-imidazol-5-yl)methyl)sulfinyl)ethyl)- | cimetidine S-oxide | (+/-)-CIMETIDINE S-OXIDE | BS-52765 | Cimetidine sulfoxide, (-)- | N-Cyano-N'-methyl-N'-[2-((4-methyl-5-imidazolyl)methyl sulphinyl)ethyl]g

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Cimetidine, H 2 receptor antagonist, metabolite. Influences paracellular cimetidine absorption in the jejunum. Does not absorb through the jejunal lumen from the blood. Does not compete with cimetidine for secretory transport.

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504753897
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753897
• Canonical Smiles: CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N
• IUPAC Name: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine
• InChIKey: HOJLJLYVNQFCRE-UHFFFAOYSA-N
• INCHI: 1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
• Isomeric SMILES: CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N
• PubChem CID: 62949
• Molecular Weight: 268.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: Heteroaromatic compounds Sulfoxides Guanidines Sulfinyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole - Heteroaromatic compound - Guanidine - Sulfoxide - Sulfinyl compound - Carboximidamide - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Imine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
• External Descriptors: sulfoxide

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

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM
• Molecular Weight: 268.340 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 268.111 Da
• Monoisotopic Mass: 268.111 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1