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| CAS No.: | 16816-67-4 |
|---|---|
| Name: | D-Pantethine |
| Molecular Structure: | |
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| 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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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. |