Calcium Pantothenate, Racemic

Base Information

• Chemical Name: Calcium Pantothenate, Racemic
• CAS No.: 6381-63-1
• Deprecated CAS: 131346-21-9,7693-17-6,1298118-12-3
• Molecular Formula: 2C₉H₁₆NO₅*Ca
• Molecular Weight: 476.537
• Hs Code.: 2936240000
• European Community (EC) Number: 205-278-9,228-972-3,613-213-4
• UNII: 2KC899R47Q
• DSSTox Substance ID: DTXSID40890624
• Wikidata: Q27254867
• ChEMBL ID: CHEMBL2106125
• Mol file: 6381-63-1.mol

Synonyms:Calcium Pantothenate, Racemic;6381-63-1;CALCIUM DL-PANTOTHENATE;DL-Calcium pantothenate;63409-48-3;Calcium D-pantothenate;DL-Pantothenic Acid Calcium Salt;Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate;Calcium DL-pantothenate (1:2);Calcium pantothenate,racemic;UNII-2KC899R47Q;C18H32CaN2O10;calcium;3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate;2KC899R47Q;EINECS 228-972-3;Calcium pantothenate, racemic [USP];Calcium Pantothenate [USAN:INN:JAN];Calcium pantothenate (VAN);Pantothenic acid, calcium salt (2:1), ( +)-;.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1);Calcium pantothenate , D-form;Calcium pantothenate, racemic (USP);Pantothenate de calcium [INN-French];Calcium (1)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninate;(+)-Pantothenic acid calcium salt hydrate;C9H17NO5.1/2Ca.1/2H2O;D- or DL calcium pantothenate;C9H17NO5.1/2Ca;Calcium pantothenate , D- form;C9-H17-N-O5.1/2Ca.1/2H2-O;C9-H17-N-O5.1/2Ca;Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)-propanoate;MFCD00002766;racemiccalcium pantothenate;Calcium (R)-Pantothenate;SCHEMBL34428;CHEMBL2106125;DTXSID40890624;.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,calcium salt (2:1), (R)-;.beta.-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt (2:1);beta-Alanine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1);CHEBI:180950;FAPWYRCQGJNNSJ-UHFFFAOYSA-L;calcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoate;AKOS015915128;Calcium Pantothenate, Racemic [USAN];LS-3175;CALCIUM PANTOTHENATE, (+/-)-;SY072414;CALCIUM PANTOTHENATE, RACEMIC [FCC];CALCIUM PANTOTHENATE,RACEMIC [VANDF];FT-0625446;FT-0707381;Pantothenic acid, calcium salt (2:1), DL-;D03300;Calcium N-(2,4-dihydroxy-3,3-dimethyl-1-oxobuty;CALCIUM PANTOTHENATE, RACEMIC [USP IMPURITY];Q27254867;Calcium3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate;Calcium (+-)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninate;(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-|A-alanine hemicalcium salt;.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (.+.)-;.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,calcium salt (2:1), (.+-.)-;beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1);beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (+-)-;.BETA.-ALANINE, N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-, CALCIUM SALT (2:1), (+/-)-

Chemical Property of Calcium Pantothenate, Racemic

Chemical Property:

• Melting Point: 138 °C (dec.)(lit.)
• Boiling Point: 551.5 °C at 760 mmHg
• Flash Point: 287.3 °C
• PSA: 219.38000
• LogP: -3.97420
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 476.1682861
• Heavy Atom Count: 31
• Complexity: 233

Purity/Quality:

98% ^*data from raw suppliers

CALCIUM-DL-PANTOTHENATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]
• Uses: Vitamin (enzyme cofactor).

Technology Process of Calcium Pantothenate, Racemic

There total 2 articles about Calcium Pantothenate, Racemic 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:

calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate (137-08-6,867-80-1,6381-62-0,6381-63-1,15773-29-2,64789-49-7,122484-60-0,131346-21-9) → calcium (R)-pantothenate (137-08-6) + calcium (S)-pantothenate (137-08-6,867-80-1,6381-62-0,6381-63-1,15773-29-2,64789-49-7,122484-60-0,131346-21-9)

Guidance literature:

In methanol; water; at 35 ℃; Resolution of racemate;

DOI:10.1021/op800189g

Reference yield:

pantolactone (79-50-5) + 3-amino propanoic acid (107-95-9) → calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate (137-08-6,867-80-1,6381-62-0,6381-63-1,15773-29-2,64789-49-7,122484-60-0,131346-21-9)

Guidance literature:

3-amino propanoic acid; With calcium oxide; at 35 ℃; for 5h;

pantolactone; at 5 ℃; for 32h;

Reference yield: 100.0%

calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate (137-08-6,867-80-1,6381-62-0,6381-63-1,15773-29-2,64789-49-7,122484-60-0,131346-21-9) → pantolactone (79-50-5) + 3-amino propanoic acid (107-95-9)

Guidance literature:

With hydrogenchloride; In water; at 80 ℃; for 1.75h; Rate constant;

DOI:10.1007/BF00574801

upstream raw materials:

pantolactone

3-amino propanoic acid

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

Downstream raw materials:

pantolactone

3-amino propanoic acid

3-[N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]propionic acid

calcium (R)-pantothenate

Refernces

• 1、 Synoradzki, Ludwik,Hajmowiez, Halina,Wisialski, Jerzy,Mizerski, Arkadiusz,Rowicki, Tomasz. "Calcium pantothenate. Part 3.1 Process for the biologically active enantiomer of the same via selective crystallization and racemization". . p. 1238 - 1244. Retrieved 2013/01/03.