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Cas Database

Name	Azelnidipine	EINECS	634-143-0
CAS No.	123524-52-7	Density	1.33 g/cm³
PSA	139.71000	LogP	6.18470
Solubility	N/A	Melting Point	120-126 ºC
Formula	C₃₃H₃₄N₄O₆	Boiling Point	709.3 ºC at 760 mmHg
Molecular Weight	582.656	Flash Point	382.8 ºC
Transport Information	N/A	Appearance	light yellowish powder
Safety	26-39	Risk Codes	22-41
Molecular Structure		Hazard Symbols	Xn
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;	Article Data	5

Azelnidipine Synthetic route

: 39562-25-9
3-oxo-2-(3-nitrophenylmethylene)butanoic acid isopropyl ester

: 1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate

: 123524-52-7
azelnidipine

Conditions

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%

: 14205-46-0
isopropyl 3-aminocrotonate

: C26H23N3O5

: 123524-52-7
azelnidipine

Conditions

Conditions	Yield
With sodium methylate In ethanol for 6h; Reflux;	89%

: 542-08-5
isopropyl acetoacetate

: 123524-52-7
azelnidipine

Conditions

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

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

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

: C10H8N2O5

: 123524-52-7
azelnidipine

Conditions

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

: 104-15-4
toluene-4-sulfonic acid

: 123524-52-7
azelnidipine

: Azelnidipine tosylate

Conditions

Conditions	Yield
In ethyl acetate at 25℃; for 1h;	100%

: 123524-52-7
azelnidipine

: Azelnidipine dihydrochloride

Conditions

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%

: 123524-52-7
azelnidipine

: 98-11-3
benzenesulfonic acid

: Azelnidipine dibenzenesulfonate

Conditions

Conditions	Yield
In ethyl acetate at 25℃; for 1h;	99%

: 75-75-2
methanesulfonic acid

: 123524-52-7
azelnidipine

: Azelnidipine dimesylate

Conditions

Conditions	Yield
In ethyl acetate at 25℃; for 1h;	97%

Azelnidipine 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,

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