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