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79-83-4

Basic Information
CAS No.: 79-83-4
Name: D-Pantothenic acid
Article Data: 100
Molecular Structure:
Molecular Structure of 79-83-4 (D-Pantothenic acid)
Formula: C9H17NO5
Molecular Weight: 219.238
Synonyms: Pantothenicacid, D- (8CI);b-Alanine,N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-;(+)-Pantothenic acid;(D)-(+)-Pantothenic acid;Chick antidermatitis factor;D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine;β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-;Pantothenic acid;Vitamin B3;Vitamin B5;
EINECS: 205-278-9
Density: 1.266 g/cm3
Melting Point: 178-179 °C
Boiling Point: 551.505 °C at 760 mmHg
Flash Point: 287.34 °C
PSA: 106.86000
LogP: -0.65240
Synthetic route
137-08-6

calcium (R)-pantothenate

79-83-4

pantothenic acid

Conditions
ConditionsYield
With oxalic acid In water at 20℃; for 2h;95.11%
With (1S)-10-camphorsulfonic acid; trifluoroacetic acid at 0℃;
With Amberlite IR-120 In water Inert atmosphere;
With oxalic acid In water at 20℃; for 2h;
599-04-2

(R)-Pantolacton

alkali salt of/the/ 3-amino-propionic acid

alkali salt of/the/ 3-amino-propionic acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
With water at 20℃;
With methanol at 20℃;
With isopropyl alcohol bei Siedetemperatur;
1265205-80-8

(R,E)-benzyl 3-(2,4-dihydroxy-3,3-dimethylbutanamido)acrylate

79-83-4

pantothenic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol for 24h; Inert atmosphere;86%
DL-pantothenic acid

DL-pantothenic acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
With Cinchonidin
With Quinine
With quinine methohydroxide
With quinine methohydroxide
With Quinine

(R)-pantoate

6915-18-0

2-butenedioic acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
With pantothenate synthetase; aspartate-α-decarboxylase; 3-methylaspartate ammonia lyase; ammonium chloride; ATP; magnesium chloride In aq. buffer at 25℃; for 24h; pH=9; Enzymatic reaction;70%
sodium salt of/the/ (R)-2.4-diacetoxy-3.3-dimethyl-butyric acid

sodium salt of/the/ (R)-2.4-diacetoxy-3.3-dimethyl-butyric acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
With thionyl chloride Umsetzung des gebildeten Saeurechlorids mit 3-Amino-propionsaeure-aethylester in Pyridin und Verseifung des Reaktionsprodukts mit aethanol.NaOH;
With thionyl chloride Umsetzung des gebildeten Saeurechlorids mit 3-Amino-propionsaeure-aethylester in Pyridin und Verseifung des Reaktionsprodukts mit wss.Ba(OH)2;

3-[(R)-2-(benzyloxy)-4-hydroxy-3,3-dimethylbutylamino]propanoic acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol for 24h;92%
924-73-2

3-amino-propionic acid ethyl ester

(-)(R)-pantolactone

(-)(R)-pantolactone

79-83-4

pantothenic acid

Conditions
ConditionsYield
at 70℃; Hydrolyse des Reaktionsprodukts mit 0.5n-Ba(OH)2 bei 20grad;
at 70℃; Hydrolyse des Reaktionsprodukts mit 0.5n-Ba(OH)2 bei 20grad;
107-95-9

3-amino propanoic acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
durch Escherichia coli;
durch Diphtherie-Bazillen;
durch verschiedene Hefen;
107-95-9

3-amino propanoic acid

sodium salt of/the/ (+)(R)-2.4-dihydroxy-3.3-dimethyl-butyric acid

sodium salt of/the/ (+)(R)-2.4-dihydroxy-3.3-dimethyl-butyric acid

79-83-4

pantothenic acid

Conditions
ConditionsYield
at 180℃;
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  • b-Alanine,N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-

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    b-Alanine,N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-

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Specification

The D-Pantothenic acid, with the CAS registry number 79-83-4, is also known as β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-. It belongs to the product categories of Feed Additives; Aliphatics; Chiral Reagents; Intermediates & Fine Chemicals; Isotope Labelled Compounds; Pharmaceuticals. Its EINECS number is 205-278-9. This chemical's molecular formula is C9H17NO5 and molecular weight is 186.29. What's more, its systematic name is N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanine. Its classification codes are: (1)Growth Substances; (2)Micronutrients; (3)Vitamin B Complex; (4)Vitamins. This chemical is a water-soluble vitamin. It is an essential nutrient for many animals. It is used in the synthesis of coenzyme A (CoA). 

Physical properties of D-Pantothenic acid are: (1)ACD/LogP: -0.856; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.23; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 106.86 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 51.928 cm3; (15)Molar Volume: 173.094 cm3; (16)Polarizability: 20.586×10-24cm3; (17)Surface Tension: 54.81 dyne/cm; (18)Density: 1.267 g/cm3; (19)Flash Point: 287.34 °C; (20)Enthalpy of Vaporization: 95.614 kJ/mol; (21)Boiling Point: 551.505 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of D-Pantothenic acid: it can be used to produce 3-(2,4-dihydroxy-3,3-dimethyl-butyrylamino)-thiopropionic acid S-ethyl ester at the temperature of 0 - 20 °C. It will need reagents diphenylphosphoryl azide, Et3N and solvent dimethylformamide with the reaction time of 140 min. The yield is about 46%.

D-Pantothenic acid can be used to produce 3-(2,4-dihydroxy-3,3-dimethyl-butyrylamino)-thiopropionic acid S-ethyl ester at the temperature of 0 - 20 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCC(=O)O)[C@H](O)C(C)(C)CO
(2)Std. InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
(3)Std. InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1443mg/kg (1443mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Pharmaceutical Chemistry Journal Vol. 17, Pg. 32, 1983.
mouse LD50 subcutaneous 2500mg/kg (2500mg/kg)   Journal of the American College of Toxicology. Vol. 6(1), Pg. 139, 1987.
mouse LD50 unreported 2490mg/kg (2490mg/kg)   Bitamin. Vol. 25, Pg. 297, 1962.
rat LD50 subcutaneous 3500mg/kg (3500mg/kg)   Journal of the American College of Toxicology. Vol. 6(1), Pg. 139, 1987.