Cantabiline sodium

Base Information

• Chemical Name: Cantabiline sodium
• CAS No.: 5980-33-6
• Molecular Formula: C10H8 O3 . Na
• Molecular Weight: 198.154
• European Community (EC) Number: 227-790-1
• UNII: 86UG9WCF3N
• DSSTox Substance ID: DTXSID90208538
• Nikkaji Number: J71.265E
• Mol file: 5980-33-6.mol

Synonyms:Cantabiline sodium;5980-33-6;Hymecromone sodium;4-Methylumbelliferone sodium salt;4-Methylumbelliferone sodium;LM 94 sodium;Sodium 4-methylumbelliferone;Methyl 4 umbelliferone sodium;sodium 4-methyl-2-oxo-2H-chromen-7-olate;7-Hydroxy-4-methylcoumarin sodium;EINECS 227-790-1;Methyl 4 ombelliferone sodee [French];86UG9WCF3N;Methyl 4 ombelliferone sodee;4-methyl umbelliferone sodium;4-Methyl-7-sodiooxy-2H-1-benzopyran-2-one;4-Methylumbelliferone (sodium salt);COUMARIN, 7-HYDROXY-4-METHYL-, SODIUM SALT;7-Hydroxy-4-methyl-2H-1-benzopyran-2-one sodium salt;2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-, sodium salt;Hymecromone (sodium salt);4-MU (sodium salt);UNII-86UG9WCF3N;C10H7O3.Na;C10H8O3.Na;C10-H7-O3.Na;DTXSID90208538;AKOS006272675;sodium;4-methyl-2-oxochromen-7-olate;LS-55231;FT-0693406;4-Methylumbelliferone sodium salt, >=98% (HPLC), crystalline;2H-1-BENZOPYRAN-2-ONE, 7-HYDROXY-4-METHYL-, SODIUM SALT (1:1)

Chemical Property of Cantabiline sodium

Chemical Property:

• Vapor Pressure: 3.11E-06mmHg at 25°C
• Melting Point: 90-92 °C(lit.)
• Boiling Point: 377.4°C at 760 mmHg
• Flash Point: 174.5°C
• PSA: 53.27000
• Density: 1.319g/cm³
• LogP: 2.24520
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 198.02928836
• Heavy Atom Count: 14
• Complexity: 262

Purity/Quality:

99.5% ^*data from raw suppliers

4-Methylumbelliferone sodium salt ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+
• Hazard Codes: T+
• Statements: 26/27/28
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)[O-].[Na+]
• Uses: 4-Methylumbelliferone Sodium Salt forms a complex with metals such as copper (II), zinc (II), nickel (II), cobalt (II) and iron (III) which displays spasmolytic activity. Also, it inhibits the hyaluronan acid in cultured human skin fibroblasts.

Technology Process of Cantabiline sodium

There total 3 articles about Cantabiline sodium which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

methyl (4-methyl-2-oxo-2H-1-benzopyran-7-yl 4,5,7,8,9-penta-O-acetyl-3-deoxy-D-glycero-α-D-galacto-2-nonulopyranosid)onate (126695-25-8) → sodium 4-methylumbelliferonate (5980-33-6)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium methylate; methanol / 0 °C

2: lithium hydroxide monohydrate / water / 0 °C

3: sodium perchlorate; water / 50 °C / pH 7

With methanol; lithium hydroxide monohydrate; sodium perchlorate; water; sodium methylate; In water;

DOI:10.1002/ejoc.202101387

Reference yield:

C20H24O11 → sodium 4-methylumbelliferonate (5980-33-6)

Guidance literature:

Multi-step reaction with 2 steps

1: lithium hydroxide monohydrate / water / 0 °C

2: sodium perchlorate; water / 50 °C / pH 7

With lithium hydroxide monohydrate; sodium perchlorate; water; In water;

DOI:10.1002/ejoc.202101387

Reference yield:

C19H22O11 (126695-26-9) → sodium 4-methylumbelliferonate (5980-33-6)

Guidance literature:

With sodium perchlorate; water; at 50 ℃; pH=7; Kinetics;

DOI:10.1002/ejoc.202101387

upstream raw materials:

C₁₉H₂₂O₁₁

methyl (4-methyl-2-oxo-2H-1-benzopyran-7-yl 4,5,7,8,9-penta-O-acetyl-3-deoxy-D-glycero-α-D-galacto-2-nonulopyranosid)onate

Downstream raw materials:

4-methylumbelliferyl 3,6-di-O-acetyl-2-deoxy-2-acetamido-4-O-(3,6-di-O-acetyl-2,4-dideoxy-2-acetamido-β-D-glucopyranosyl)-β-D-glucopyranoside

4-Methylumbelliferyl heptanoate

pentadecane

4-methylumbelliferyl nonanoate

Refernces