Name: D-Pantothenic acid
SKU: 79-83-4

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Basic Information

Molecular Structure:
CAS No.:	79-83-4
Name:	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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
at 180℃;

Raw Materials

27778-35-4

1112-33-0

16690-93-0

72-18-4

81-13-0

14529-00-1

924-73-2

85-61-0

Downstream Products

138148-35-3

67755-97-9

85-61-0

599-04-2

124-38-9

107-95-9

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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.

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Specification