Name: (+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
SKU: 104713-75-9

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Basic Information

Molecular Structure:
CAS No.:	104713-75-9
Name:	(+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
Article Data:	5

Formula:	C₂₇H₂₉N₃O₆
Molecular Weight:	491.544
Synonyms:	3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl(3S)-1-(phenylmethyl)-3-pyrrolidinyl ester, (4S)- (9CI);3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, [S-(R,R)]-;Barnidipine;Hypoca;Mepirodipine;
Density:	1.31 g/cm³
Melting Point:	137-139°
Boiling Point:	614.5 °C at 760 mmHg
Flash Point:	325.4 °C
PSA:	113.69000
LogP:	4.61020

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Specification

The IUPAC name of Barnidipine is 5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. With the CAS registry number 104713-75-9, it is also named as Mepirodipine. The product's classification codes are Calcium channel blockers; Cardiovascular Agents; Membrane Transport Modulators. In addition, its molecular formula is C₂₇H₂₉N₃O₆ and its molecular weight is 491.54. And this chemical is calcium channel blocker with strong vasodilation and anti-hypertensive effect.

The other characteristics of Barnidipine can be summarized as: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)XLogP3: 4.2; (4)H-Bond Donor: 1; (5)H-Bond Acceptor: 8; (6)Rotatable Bond Count: 8; (7)Tautomer Count: 5; (8)Exact Mass: 491.205636; (9)MonoIsotopic Mass: 491.205636; (10)Topological Polar Surface Area: 114; (11)Heavy Atom Count: 36; (12)Complexity: 917; (13)Freely Rotating Bonds: 9; (14)Index of Refraction: 1.628; (15)Molar Refractivity: 132.98 cm³; (16)Molar Volume: 374.6 cm³; (17)Polarizability: 52.71×10^-24cm³; (18)Surface Tension: 58.9 dyne/cm; (19)Density: 1.31 g/cm³; (20)Flash Point: 325.4 °C; (21)Enthalpy of Vaporization: 91.18 kJ/mol; (22)Boiling Point: 614.5 °C at 760 mmHg; (23)Vapour Pressure: 4.94E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[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/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/t22-,25-/m0/s1
(3)InChIKey:VXMOONUMYLCFJD-DHLKQENFBG
(4)Std. InChI:InChI=1S/C27H29N3O6/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/t22-,25-/m0/s1
(5)Std. InChIKey:VXMOONUMYLCFJD-DHLKQENFSA-N