3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid calcium

Base Information

• Chemical Name: 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid calcium
• CAS No.: 137-08-6
• Molecular Formula: C18H32CaN2O10
• Molecular Weight: 476.537
• Hs Code.: HYSICAL AND CHEMICAL PROPERTIES PHYSICAL STATE White crystalline solid, Odorless
• European Community (EC) Number: 205-278-9
• Mol file: 137-08-6.mol

Synonyms:137-08-6;3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid calcium;({3-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANAMIDO]PROPANOYL}OXY)CALCIO 3-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANAMIDO]PROPANOATE;305808-23-5;N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine calcium;SCHEMBL34429

Chemical Property of 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid calcium

Chemical Property:

• Appearance/Colour: white crystalline powder
• Melting Point: 190 °C
• Refractive Index: 27 ° (C=5, H2O)
• Boiling Point: 551.5 °C at 760 mmHg
• Flash Point: 287.3 °C
• PSA: 191.72000
• Density: 1.266 g/cm³
• LogP: -1.45900
• Storage Temp.: 2-8°C
• Sensitive.: Hygroscopic
• Solubility.: H2O: 50 mg/mL at 25 °C, clear, nearly colo
• Water Solubility.: Soluble in water.
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 259.0732635
• Heavy Atom Count: 16
• Complexity: 239

Purity/Quality:

99%min ^*data from raw suppliers

D-Pantothenic Acid Calcium Salt ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-37/38-41-48
• Safety Statements: 24/25-45-36/37/39-26-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O.[Ca]
• Isomeric SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O.[Ca]
• Member of Vitamin B Category: Calcium Pantothenate, also known as Vitamin B5 calcium salt or pantothenic acid, belongs to the vitamin B category. It is naturally found in animals and plants and is essential for various metabolic functions.
• Role in Health Maintenance: Calcium Pantothenate plays a crucial role in maintaining blood health, promoting the creation of antibodies, and supporting healthy hair and skin. It contributes to enhancing neuritis and deficiency and is widely used in nutrient supplements, animal feed, pharmaceutical sciences, and other fields.
• Component of Coenzyme A: Pantothenate, the active form of Vitamin B5, is a component of coenzyme A (CoA) and a part of the vitamin B2 complex.; Coenzyme A is essential for various metabolic processes, including the metabolism of carbohydrates, proteins, and fatty acids.
• Emulsifier and Surfactant: While primarily known as a water-soluble vitamin, calcium pantothenate can also act as an emulsifier and surfactant. It contains amide nitrogen and a neopentyl glycol component, contributing to its emulsifying properties and oil solubility.
• Use in Dermatological Therapies: Dexpanthenol, the stable alcoholic analog of calcium pantothenate, is widely used in dermatological therapies. It is utilized for its beneficial effects on skin health and wound healing.
• Safety in Animal Nutrition: Calcium Pantothenate and D-panthenol are considered safe for use in animal nutrition, including feed and drinking water. They do not pose significant concerns for consumers, with low toxicity and minimal irritation potential.
• Nutritional Role and Bioequivalence: Calcium Pantothenate serves as an effective source of pantothenic acid in domestic animals, supporting their nutritional needs.; D-Panthenol is regarded as a pro-vitamin that is essentially bioequivalent to pantothenic acid, providing similar benefits in animal nutrition and dermatological applications.

Technology Process of 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid calcium

There total 7 articles about 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid calcium 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: 96.0%

D-pantolactone (176374-84-8) + calcium beta-alaninate (36321-40-1) → calcium (R)-pantothenate (137-08-6)

Guidance literature:

calcium beta-alaninate; In ethanol; at 75 ℃; for 6h;

D-pantolactone; In ethanol; at 75 ℃; for 16h; Temperature;

Reference yield: 90.0%

→ calcium (R)-pantothenate (137-08-6)

Guidance literature:

Reference yield: 71.0%

calcium beta-alaninate (36321-40-1) + (R)-Pantolacton (599-04-2) → calcium (R)-pantothenate (137-08-6)

Guidance literature:

With sodium chloride; calcium oxide; Reagent/catalyst; Milling;

upstream raw materials:

sodium β-alaninate

(R)-Pantolacton

calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate

calcium beta-alaninate

Downstream raw materials:

calcium (S)-pantothenate

Refernces

• 1、 -. "D-calcium pantothenate total synthesis environment-friendly process". Paragraph 0015-0019. . Retrieved 2020/07/24.
• 2、 -. "Method for preparing vitamin B5 mechanical grinding solid phase". Paragraph 0017; 0018; 0019; 0020; 0021. . Retrieved 2017/07/19.