CAS No.104757-53-1,Barnidipine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104757-53-1
Name:	Barnidipine
Article Data:	5

Formula:	C₂₇H₂₉N₃O₆^.HCl
Molecular Weight:	528.005
Synonyms:	3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl(3S)-1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, (4S)- (9CI);3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, [S-(R,R)]-;YM 09730-5;Mepirodipine hydrochloride;
Melting Point:	223-226°C
Boiling Point:	614.5 °C at 760 mmHg
Flash Point:	325.4 °C
PSA:	113.69000
LogP:	5.41220

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Specification

The IUPAC name of Barnidipine hydrochloride is 5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride. With the CAS registry number 104757-53-1, it is also named as Mepirodipine hydrochloride. The product's classification codes are Calcium Channel Blockers; Drug / Therapeutic Agent; Reproductive Effect. It can be used as calcium antagonist. And it can be used for the treatment of hypertension and renal hypertension. In addition, its molecular formula is C₂₇H₂₉N₃O₆^.HCl and molecular weight is 528.00.

The other characteristics of Barnidipine hydrochloride can be summarized as: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 9; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 9; (6)Rotatable Bond Count: 8; (7)Tautomer Count: 5; (8)Exact Mass: 527.182313; (9)MonoIsotopic Mass: 527.182313; (10)Topological Polar Surface Area: 114; (11)Heavy Atom Count: 37; (12)Complexity: 917; (13)Polar Surface Area: 104.9 Å²; (14)Flash Point: 325.4 °C; (15)Melting Point: 137-139 °C; (16)Enthalpy of Vaporization: 91.18 kJ/mol; (17)Boiling Point: 614.5 °C at 760 mmHg; (18)Vapour Pressure: 4.94E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.[O-][N+](=O)c1cccc(c1)[C@H]4C(/C(=O)OC)=C(\N\C(=C4\C(=O)O[C@H]3CCN(Cc2ccccc2)C3)C)C
(2)InChI: InChI=1/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3;1H/t22-,25-;/m0./s1
(3)InChIKey: XEMPUKIZUCIZEY-YSCHMLPRBK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	oral	30mg/kg (30mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4357, 1990.
mouse	LD50	intravenous	3400ug/kg (3.4mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4383, 1990.
mouse	LD50	oral	108mg/kg (108mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4383, 1990.
mouse	LD50	subcutaneous	17100ug/kg (17.1mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4383, 1990.
rat	LD50	intravenous	5100ug/kg (5.1mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4383, 1990.
rat	LD50	oral	105mg/kg (105mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4383, 1990.
rat	LD50	subcutaneous	29900ug/kg (29.9mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 4383, 1990.