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Barnidipine hydrochloride

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Name

Barnidipine hydrochloride

EINECS N/A
CAS No. 104757-53-1 Density N/A
PSA 113.69000 LogP 5.41220
Solubility N/A Melting Point 223-226°C
Formula C27H29N3O6.HCl Boiling Point 614.5 °C at 760 mmHg
Molecular Weight 528.005 Flash Point 325.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 104757-53-1 (Barnidipine) Hazard Symbols N/A
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;

Article Data 5

Barnidipine hydrochloride 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.

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