Mycophenolate sodium - ≥98% , Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor, CAS No.37415-62-6, Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor

CAS: 37415-62-6 Cat. No.: M339508 Molecular Weight: 342.32 EC Number: 687-703-1

GRADE & PURITY ≥98%

Synonyms

MYCOPHENOLATE SODIUM (USP-RS) | Mycophenolate sodium [USAN] | 2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride (Thioflavin T) | 4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, sodium salt | MYCOPHENOLA

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MYCOPHENOLATE SODIUM (USP-RS) | Mycophenolate sodium [USAN] | 2-(4-(Dimethylamino)phenyl)-3, 6-dimethylbenzo[d]thiazol-3-ium chloride (Thioflavin T) | 4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, sodium salt | MYCOPHENOLA

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)[O-])O.[Na+]
• IUPAC Name: sodium;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
• InChIKey: DOZYTHNHLLSNIK-JOKMOOFLSA-M
• INCHI: 1S/C17H20O6.Na/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h4,20H,5-8H2,1-3H3,(H,18,19);/q;+1/p-1/b9-4+
• Isomeric SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)[O-])O.[Na+]
• Molecular Weight: 342.32
• Reaxy-Rn: 14419686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14419686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Anisoles Medium-chain fatty acids Alkyl aryl ethers Hydroxy fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acid esters Carboxylic acid salts Lactones Carboxylic acids Oxacyclic compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Anisole - Medium-chain fatty acid - Alkyl aryl ether - Hydroxy fatty acid - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Vinylogous acid - Carboxylic acid ester - Lactone - Carboxylic acid salt - Carboxylic acid derivative - Organic alkali metal salt - Oxacycle - Ether - Carboxylic acid - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic salt - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• External Descriptors: organic sodium salt

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: mixes with water (>100 g/l, 25 C). Solubilities: (m/V): 1-octanol 0.22%; ethanol 0.6%. Highly sol in aqueous media at physiological pH. Practically insol in 0.1N HCl
• Refractive Index: n20D~1.58
• Melt Point(°C): 184-185° C (lit.)
• Molecular Weight: 342.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 342.108 Da
• Monoisotopic Mass: 342.108 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 491.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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