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CAS No.: 16816-67-4
Name: D-Pantethine
Article Data: 8
Molecular Structure:
Molecular Structure of 16816-67-4 (D-Pantethine)
Formula: C22H42N4O8S2
Molecular Weight: 554.729
Synonyms: D-Bis-pantothenyl-b-aminoethyl disulfide;LBF disulfide;Lipodel;Pantethine;Pantetina;Panthecin;Pantomin;Pantosin;Butanamide,N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-,[R-(R*,R*)]-;Butyramide,N,N'-[dithiobis(ethyleneiminocarbonylethylene)]bis[2,4-dihydroxy-3,3-dimethyl-,D-(+)- (8CI);Bis(N-pantothenylamidoethyl) disulfide;Bis(pantothenamidoethyl)disulfide;
EINECS: 240-842-8
Density: 1.277 g/cm3
Boiling Point: 987.2 °C at 760 mmHg
Flash Point: 550.8 °C
Appearance: colorless to pale yellow, clear, viscous liquid
PSA: 247.92000
LogP: -0.06480
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    16816-67-4 - Physico-chemical Properties Molecular Formula C22H42N4O8S2 Molar Mass 554.72 Density 1.1949 (rough estimate) Boling Point 987.2±65.0 °C(Predicted) Specific Rotation(&al

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  • D-Pantethine CAS NO.16816-67-4 CAS NO.16816-67-4  CAS NO.16816-67-4

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    D-Pantethine

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    zhenyu biotech exported this product to many countries and regions at best price. if you are looking for the material's manufacturer or supplier in china, zhenyu biotech is your best choice.pls contact with us freely for getting detailed product spec

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  • Pantethine 50%- 99%

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    Pantethine 50%- 99%

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Specification

1.Introduction of D-Pantethine

The IUPAC name of D-Pantethine is N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide. With the CAS registry number 16816-67-4, it is also named as Pantethine. The product's classification codes are Drug / Therapeutic Agent; Reproductive Effect, and the other registry number is 303-05-9. Besides, it is colorless to pale yellow, clear, viscous liquid. This chemical can be used as a precursor for generation of vitamin B5. In addition, its molecular formula is C22H42N4O8S2 and molecular weight is 554.72.

2.The properties of D-Pantethine

(1)EINECS: 240-842-8; (2)ACD/LogP: -1.40; (3)# of Rule of 5 Violations: 3; (4)ACD/LogD (pH 5.5): -1.4; (5)ACD/LogD (pH 7.4): -1.4; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 4.13; (9)ACD/KOC (pH 7.4): 4.13; (10)#H bond acceptors: 12; (11)#H bond donors: 8; (12)#Freely Rotating Bonds: 23; (13)Polar Surface Area: 168.76 Å2; (14)Index of Refraction: 1.56; (15)Molar Refractivity: 140.45 cm3; (16)Molar Volume: 434.2 cm3; (17)Polarizability: 55.67×10-24cm3; (18)Surface Tension: 56.9 dyne/cm; (19)Density: 1.277 g/cm3; (20)Flash Point: 550.8 °C; (21)Enthalpy of Vaporization: 163.12 kJ/mol; (22)Boiling Point: 987.2 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

3.Structure descriptors of D-Pantethine

(1)SMILES: O=C(NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CCNC(=O)C(O)C(C)(C)CO
(2)InChI: InChI=1/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
(3)InChIKey: DJWYOLJPSHDSAL-UHFFFAOYAZ

4.The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 5100mg/kg (5100mg/kg)   Drugs in Japan Vol. 6, Pg. 598, 1982.
mouse LD50 intraperitoneal 4800mg/kg (4800mg/kg)   Drugs in Japan Vol. 6, Pg. 598, 1982.
mouse LD50 intravenous 3400mg/kg (3400mg/kg)   Drugs in Japan Vol. 6, Pg. 598, 1982.
mouse LD50 oral > 10gm/kg (10000mg/kg)   Drugs in Japan Vol. 6, Pg. 598, 1982.
mouse LD50 subcutaneous 4870mg/kg (4870mg/kg)   Drugs in Japan Vol. 6, Pg. 598, 1982.
rat LD50 intramuscular 5100mg/kg (5100mg/kg)   "Modern Pharmaceuticals of Japan, IV," Tokyo, Japan Pharmaceutical, Medical and Dental Supply Exporters' Assoc., 1972Vol. -, Pg. 98, 1972.
rat LD50 intraperitoneal 4810mg/kg (4810mg/kg)   "Modern Pharmaceuticals of Japan, IV," Tokyo, Japan Pharmaceutical, Medical and Dental Supply Exporters' Assoc., 1972Vol. -, Pg. 98, 1972.
rat LD50 intravenous 3410mg/kg (3410mg/kg)   "Modern Pharmaceuticals of Japan, IV," Tokyo, Japan Pharmaceutical, Medical and Dental Supply Exporters' Assoc., 1972Vol. -, Pg. 98, 1972.
rat LD50 oral > 10gm/kg (10000mg/kg)   "Modern Pharmaceuticals of Japan, IV," Tokyo, Japan Pharmaceutical, Medical and Dental Supply Exporters' Assoc., 1972Vol. -, Pg. 98, 1972.
rat LD50 subcutaneous > 4870mg/kg (4870mg/kg)   "Modern Pharmaceuticals of Japan, IV," Tokyo, Japan Pharmaceutical, Medical and Dental Supply Exporters' Assoc., 1972Vol. -, Pg. 98, 1972.