CAS No.86780-90-7,ARANIDIPINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	86780-90-7
Name:	ARANIDIPINE
Article Data:	2

Formula:	C₁₉H₂₀N₂O₇
Molecular Weight:	388.377
Synonyms:	3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-oxopropyl ester(9CI);(?à)-Acetonyl methyl1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate;Aranidipine;MPC 1304;
Density:	1.284 g/cm³
Melting Point:	155°
Boiling Point:	530 °C at 760 mmHg
Flash Point:	274.3 °C
PSA:	127.52000
LogP:	2.98680

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Specification

The Aranidipine, with the cas registry number 86780-90-7, has the systematic name of methyl 2-oxopropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. And the molecular formula of the chemical is C₁₉H₂₀N₂O₇.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.07; (6)ACD/BCF (pH 7.4): 70.15; (7)ACD/KOC (pH 5.5): 728.6; (8)ACD/KOC (pH 7.4): 729.42; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 118.73 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 97.2 cm³; (15)Molar Volume: 302.4 cm³; (16)Polarizability: 38.53×10^-24cm³; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.284 g/cm³; (19)Flash Point: 274.3 °C; (20)Enthalpy of Vaporization: 80.52 kJ/mol; (21)Boiling Point: 530 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(=O)C)\C1=C(\N/C(=C(/C(=O)OC)C1c2ccccc2[N+]([O-])=O)C)C
(2)InChI: InChI=1/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
(3)InChIKey: NCUCGYYHUFIYNU-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	3333mg/kg (3333mg/kg)	CARDIAC: CHANGE IN RATE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21(Suppl,
mouse	LD50	intraperitoneal	7300ug/kg (7.3mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BLOOD: NORMOCYTIC ANEMIA	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21(Suppl,
mouse	LD50	oral	143mg/kg (143mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BLOOD: NORMOCYTIC ANEMIA	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21(Suppl,
rat	LD50	oral	1459mg/kg (1459mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: NORMOCYTIC ANEMIA	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21(Suppl,