Carbasalate Calcium - 10mM in DMSO , CAS No.5749-67-7

CAS: 5749-67-7 Cat. No.: C424842 Molecular Weight: 458.43 EC Number: 227-273-0

GRADE & PURITY 10mM in DMSO

Synonyms

Carbasalate calcium|5749-67-7|CARBASPIRIN CALCIUM|Alcacyl|Rheomin|Solupsan|Iromin|Omegin|Calcium carbaspirin|Carbaspirin calcium [USAN]|Carbasalate calcium [INN]|N667F17JP1|Carbasalate calcium (INN)|Carbaspirin calcium (USAN)|Carbasalate calcique|Calpirin

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Carbasalate Calcium Carbasalate calcium (Iromin, Alcacyl, Omegin, Rheomin, Solupsan) is an analgesic, antipyretic, and anti-inflammatory drug as well as a platelet aggregation inhibitor.

In vivo

Calcium carbasalate is an analgesic, antipyretic, and anti-inflammatory drug which seems to cause less gastroduodenal mucosal damage than aspirin in laboratory animals. Carbasalate was found to be well tolerated and is a platelet aggregation inhibitor.

Specifications

Synonyms

Carbasalate calcium | 5749-67-7 | CARBASPIRIN CALCIUM | Alcacyl | Rheomin | Solupsan | Iromin | Omegin | Calcium carbaspirin | Carbaspirin calcium [USAN] | Carbasalate calcium [INN] | N667F17JP1 | Carbasalate calcium (INN) | Carbaspirin calcium (USAN) | Carbasalate calcique | Calpirin

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Carbasalate calcium (Iromin, Alcacyl, Omegin, Rheomin, Solupsan) is an analgesic, antipyretic, and anti-inflammatory drug as well as a platelet aggregation inhibitor.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]
• IUPAC Name: calcium;2-acetyloxybenzoate;urea
• InChIKey: VYMUGTALCSPLDM-UHFFFAOYSA-L
• INCHI: 1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2
• Isomeric SMILES: CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]
• Molecular Weight: 458.43
• Reaxy-Rn: 5471125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5471125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives
              • Level8 Acylsalicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
• Direct Parent: Acylsalicylic acids
• Alternative Parents: Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Ureas Carboxylic acid salts Carboxylic acid esters Organic calcium salts Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid salt - Urea - Carbonic acid derivative - Carboxylic acid derivative - Organic calcium salt - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
• External Descriptors: Not available

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

• Molecular Weight: 458.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 458.064 Da
• Monoisotopic Mass: 458.064 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 235.000
• 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: 4

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