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| CAS No.: | 54527-84-3 |
|---|---|
| Name: | Nicardipine hydrochloride |
| Molecular Structure: | |
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| Formula: | C26H30ClN3O6 |
| Molecular Weight: | 515.994 |
| Synonyms: | 3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl2-[methyl(phenylmethyl)amino]ethyl ester, monohydrochloride (9CI);2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid3-[2-(N-benzyl-N-methylamino)]-ethyl ester 5-methyl ester hydrochloride;Barizin;Bionicard;Cardene;Cardene (pharmaceutical);Lecibral;Nerdipina;Nicapress;Nicardal;Nimicor;Perdipina; |
| EINECS: | 259-198-4 |
| Melting Point: | 176-178 °C |
| Boiling Point: | 603.4 °C at 760 mmHg |
| Flash Point: | 318.7 °C |
| Appearance: | Yellow solid |
| Hazard Symbols: |
 T
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| Risk Codes: | 23/24/25 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 113.69000 |
| LogP: | 5.33180 |
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Specification
The CAS registry number of Perdipine is 54527-84-3. The IUPAC name is 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride (1:1). Its EINECS registry number is 259-198-4. In addition, the formula is C26H30ClN3O6 and the molecular weight is 515.9859. It belongs to the classes of Intermediates & Fine Chemicals; Pharmaceuticals; Calcium channel. It is a kind of yellow powder. What's more, it used as a vasodilator.
Physical properties about Perdipine are: (1)ACD/LogP: 5.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 4.88; (5)ACD/BCF (pH 5.5): 75.64; (6)ACD/BCF (pH 7.4): 2596.21; (7)ACD/KOC (pH 5.5): 238.32; (8)ACD/KOC (pH 7.4): 8179.26; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 104.9 Å2 ; (13)Flash Point: 318.7 °C; (14)Enthalpy of Vaporization: 89.75 kJ/mol; (15)Boiling Point: 603.4 °C at 760 mmHg; (16)Vapour Pressure: 1.63E-14 mmHg at 25°C.
Preparation of Perdipine: it can be prepared by benzyl-methyl-amine and methanesulfonyloxyethyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate. This reaction will need reagent HCl. The reaction time is 8 hours at temperature of 95 °C. The yield is about 66%.
When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCN(Cc1ccccc1)C)\C2=C(\N/C(=C(/C(=O)OC)C2c3cccc([N+]([O-])=O)c3)C)C.Cl
(2)InChI: InChI=1/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
(3)InChIKey: AIKVCUNQWYTVTO-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | oral | > 60mg/kg (60mg/kg) | United States Patent Document. Vol. #4565823, | |
| dog | LD50 | intravenous | 5mg/kg (5mg/kg) | United States Patent Document. Vol. #4565823, | |
| man | TDLo | oral | 26mg/kg/30D-I (26mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME DECREASED KIDNEY, URETER, AND BLADDER: OTHER CHANGES | JAMA, Journal of the American Medical Association. Vol. 258, Pg. 3388, 1987. |
| mouse | LD50 | intraperitoneal | 123mg/kg (123mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 4, Pg. 97, 1983. |
| mouse | LD50 | intravenous | 19900ug/kg (19.9mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 301, 1979. |
| mouse | LD50 | oral | 322mg/kg (322mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 4, Pg. 97, 1983. |
| mouse | LD50 | subcutaneous | 540mg/kg (540mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 301, 1979. |
| rat | LD50 | intraperitoneal | 155mg/kg (155mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LIVER: OTHER CHANGES | Oyo Yakuri. Pharmacometrics. Vol. 18, Pg. 301, 1979. |
| rat | LD50 | intravenous | 15500ug/kg (15.5mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 2172, 1976. | |
| rat | LD50 | oral | 184mg/kg (184mg/kg) | United States Patent Document. Vol. #4565823, | |
| rat | LD50 | subcutaneous | 606mg/kg (606mg/kg) | United States Patent Document. Vol. #4565823, | |
| women | TDLo | oral | 1800ug/kg/36H (1.8mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME DECREASED | JAMA, Journal of the American Medical Association. Vol. 258, Pg. 3388, 1987. |