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| CAS No.: | 123524-52-7 |
|---|---|
| Name: | Azelnidipine |
| Molecular Structure: | |
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| Formula: | C33H34N4O6 |
| Molecular Weight: | 582.656 |
| Synonyms: | Calblock;CS 905;3,5-Pyridinedicarboxylic acid, 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl) 5-(1-methylethyl) ester, (+-)-;3-(1-(Diphenylmethyl)-3-azetidinyl) 5-isopropyl (+-)-2-amino-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate;Calblock (TN);(1-benzhydrylazetidin-3-yl) propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;Azelidipine;2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxy lic acid 3-[1-(diphenylmethyl)-3-azetidinyl] 5-(methylethyl) ester; |
| EINECS: | 634-143-0 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 120-126 ºC |
| Boiling Point: | 709.3 ºC at 760 mmHg |
| Flash Point: | 382.8 ºC |
| Appearance: | light yellowish powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 139.71000 |
| LogP: | 6.18470 |
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3-oxo-2-(3-nitrophenylmethylene)butanoic acid isopropyl ester
- 123524-52-7
azelnidipine
| Conditions | Yield |
|---|---|
| With sodium amide In toluene for 4h; Reflux; | 90.01% |
| With sodium methylate In isopropyl alcohol for 4h; Heating; | 74% |
| With sodium methylate In isopropyl alcohol for 4h; Heating / reflux; | 74% |
| Conditions | Yield |
|---|---|
| With sodium methylate In ethanol for 6h; Reflux; | 89% |
- 542-08-5
isopropyl acetoacetate
- 123524-52-7
azelnidipine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 65 percent / piperidinium acetate / propan-2-ol / 1 h / 45 - 55 °C 2: 74 percent / sodium methoxide / propan-2-ol / 4 h / Heating View Scheme |
- 99-61-6
3-nitro-benzaldehyde
- 123524-52-7
azelnidipine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: acetic acid; piperidine / ethanol / 24 h / 20 - 30 °C 2: potassium hydroxide / ethanol; water / 6 h / Reflux 3: dicyclohexyl-carbodiimide / tetrahydrofuran / 10 h / 60 - 70 °C 4: sodium methylate / ethanol / 6 h / Reflux View Scheme |
- 5468-46-2
2-cyano-3-(3'-nitro-1'-phenyl)acrylic acid
- 123524-52-7
azelnidipine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium hydroxide / ethanol; water / 6 h / Reflux 2: dicyclohexyl-carbodiimide / tetrahydrofuran / 10 h / 60 - 70 °C 3: sodium methylate / ethanol / 6 h / Reflux View Scheme |
- 123524-52-7
azelnidipine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dicyclohexyl-carbodiimide / tetrahydrofuran / 10 h / 60 - 70 °C 2: sodium methylate / ethanol / 6 h / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| In ethyl acetate at 25℃; for 1h; | 100% |
- 123524-52-7
azelnidipine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In chloroform at 25℃; for 0.0833333h; Product distribution / selectivity; | 100% |
| With hydrogenchloride In water; ethyl acetate at 25℃; for 1h; Product distribution / selectivity; | 92% |
| Conditions | Yield |
|---|---|
| In ethyl acetate at 25℃; for 1h; | 99% |
| Conditions | Yield |
|---|---|
| In ethyl acetate at 25℃; for 1h; | 97% |
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Specification
Azelnidipine is a dihydropyridine calcium channel blocker. With the CAS NO.123524-52-7, it has the Synonyms of 3-(1-(Diphenylmethyl)-3-azetidinyl) 5-isopropyl (+-)-2-amino-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate; Azelnidipine; CCRIS 8650; CS 905; UNII-PV23P19YUG ; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-amino-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl) 5-(1-methylethyl) ester, (+-)-. Azelnidipine, unlike Nicardipine, has a gradual onset and has a long-lasting hypotensive effect, with little increase in heart rate.
Physical properties about Azelnidipine are: (1)ACD/LogP: 5.529; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.85; (4)ACD/LogD (pH 7.4): 5.51; (5)ACD/BCF (pH 5.5): 1941.56; (6)ACD/BCF (pH 7.4): 9027.14; (7)ACD/KOC (pH 5.5): 5023.17; (8)ACD/KOC (pH 7.4): 23354.86; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.659; (13)Molar Refractivity: 161.274 cm3; (14)Molar Volume: 437.498 cm3; (15)Polarizability: 63.934 10-24cm3; (16)Surface Tension: 64.1039962768555 dyne/cm; (17)Density: 1.332 g/cm3; (18)Flash Point: 382.779 °C; (19)Enthalpy of Vaporization: 103.735 kJ/mol; (20)Boiling Point: 709.313 °C at 760 mmHg
You can still convert the following datas into molecular structure:
(1)InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3;
(2)InChIKey=ZKFQEACEUNWPMT-UHFFFAOYSA-N;
(3)SmilesC1N(CC1OC(C=1[C@@H](c2cc([N+]([O-])=O)ccc2)C(C(=O)OC(C)C)=C(NC1N)C)=O)C(c1ccccc1)c1ccccc1
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 800mg/kg (800mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: NAUSEA OR VOMITING | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 25(Suppl, |
| mouse | LD50 | oral | 785mg/kg (785mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 25(Suppl, |
| rat | LD50 | oral | 1267mg/kg (1267mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ATAXIA MUSCULOSKELETAL: OTHER CHANGES | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 25(Suppl, |