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| CAS No.: | 121808-62-6 |
|---|---|
| Name: | 4-Thiazolidinecarboxylicacid, 3-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4R)- |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C9H12N2O4S |
| Molecular Weight: | 244.271 |
| Synonyms: | 4-Thiazolidinecarboxylicacid, 3-[(5-oxo-2-pyrrolidinyl)carbonyl]-, [R-(R*,S*)]-;Adimod;Axil;Onaka;Pigitil;Polimod; |
| EINECS: | 2017-001-1 |
| Density: | 1.53 g/cm3 |
| Melting Point: | 194-198 °C |
| Boiling Point: | 663 °C at 760 mmHg |
| Flash Point: | 354.8 °C |
| Solubility: | N/A |
| Appearance: | Almost white to white crystalline powder |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 112.01000 |
| LogP: | -0.48220 |
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The IUPAC name of Pidotimod is (4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid. With the CAS registry number 121808-62-6, it is also named as (R)-3-((S)-(5-Oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure. The classification code is Drug / Therapeutic Agent. It is almost white to white crystalline powder which is an immunostimulant.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.67; (4)ACD/LogD (pH 7.4): -6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 56.16 cm3; (14)Molar Volume: 160 cm3; (15)Polarizability: 22.26×10-24 cm3; (16)Surface Tension: 72.3 dyne/cm; (17)Enthalpy of Vaporization: 106.35 kJ/mol; (18)Vapour Pressure: 2.7E-19 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 3; (21)Exact Mass: 244.051778; (22)MonoIsotopic Mass: 244.051778; (23)Topological Polar Surface Area: 112; (24)Heavy Atom Count: 16; (25)Complexity: 346; (26)Defined Atom StereoCenter Count: 2.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@H]2N(C(=O)[C@H]1NC(=O)CC1)CSC2
2. InChI:InChI=1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intramuscular | > 2gm/kg (2000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| dog | LD50 | intravenous | > 2gm/kg (2000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| dog | LD50 | oral | > 4gm/kg (4000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| mouse | LD50 | intramuscular | > 4gm/kg (4000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| mouse | LD50 | intraperitoneal | 3700mg/kg (3700mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| mouse | LD50 | intravenous | > 4gm/kg (4000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| mouse | LD50 | oral | > 8gm/kg (8000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| rat | LD50 | intramuscular | > 4gm/kg (4000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| rat | LD50 | intraperitoneal | 5800mg/kg (5800mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| rat | LD50 | intravenous | > 4gm/kg (4000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. | |
| rat | LD50 | oral | > 8gm/kg (8000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994. |
