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| CAS No.: | 2139-25-5 |
|---|---|
| Name: | PERISOXAL CITRATE |
| Molecular Structure: | |
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| Formula: | C16H20N2O2•1/2C6H8O7 |
| Molecular Weight: | 368.41 |
| Synonyms: | 1-Piperidineethanol,R-(5-phenyl-3-isoxazolyl)-,2-hydroxy-1,2,3-propanetricarboxylate (2:1) (salt);Isoxal;Perisoxal citrate (JAN);3-(1-HYDROXY-2-PIPERIDINOETHYL)-5-PHENYL-ISOXAZOLE;α-(5-PHENYL-3-ISOXAZOLYL)-1-PIPERIDINEETHANOL CITRATE (2:1); |
| Safety: | Poison by subcutaneous and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. |
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Chemistry
Name of Substance: Perisoxal citrate
CAS Registry Number: 2139-25-5
Synonyms: 3-(1-Hydroxy-2-piperidinoethyl)-5-phenylisoxazole citrate (2:1) ; 3-(1-Hydroxy-2-piperidinoethyl)-5-phenylisoxazole citrate(2:1)(31252s) ; 31252S ; Isoxal ; Perisoxal citrate ; alpha-(5-Phenyl-3-isoxazolyl)-1-piperidineethanol citrate (2:1) ; 1-Piperidineethanol, alpha-(5-phenyl-3-isoxazolyl)-, citrate (2:1) (8CI) ; 1-Piperidineethanol, alpha-(5-phenyl-3-isoxazolyl)-, citrate (7CI)
IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate ; 1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanol
Molecular Weight: 733.7841 [g/mol]
Molecular Formula: C38H45N4O11-3
H-Bond Donor: 3
H-Bond Acceptor: 15
Other Registry Number: 40671-46-3
Related Registry Number: 2055-44-9 (Parent)
Surface Tension: 47.7 dyne/cm
Density: 1.157 g/cm3
Flash Point: 236.5 °C
Enthalpy of Vaporization: 76.85 kJ/mol
Boiling Point: 467.4 °C at 760 mmHg
Vapour Pressure: 1.54E-09 mmHg at 25°C
Following is the molecular structure of Perisoxal citrate (CAS NO.2139-25-5) is:
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Toxicity Data With Reference
| 1. | orl-rat LD50:1479 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232. | ||
| 2. | scu-rat LD50:878 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 6 (1972),1285. | ||
| 3. | ivn-rat LD50:31,300 µg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232. | ||
| 4. | orl-mus LD50:565 mg/kg | YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. 2 (1974),1028. | ||
| 5. | scu-mus LD50:373 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232. | ||
| 6. | ivn-mus LD50:35,900 µg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232. |
Safety Profile
Poison by subcutaneous and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
Specification
Descriptors computed from structure, you can know some information about Perisoxal citrate (CAS NO.2139-25-5) :
Canonical SMILES: C1CCN(CC1)CC(C2=NOC(=C2)C3=CC=CC=C3)O.C1CCN(CC1)CC(C2=NOC(=C2)C3=CC=CC=C3)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
InChI: InChI=1S/2C16H20N2O2.C6H8O7/c2*19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKey: OOSOWXQJLLTIAF-UHFFFAOYSA-K