3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (S-(R*,R*))-

Base Information

• Chemical Name: 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (S-(R*,R*))-
• CAS No.: 129262-08-4
• Molecular Formula: C28H32ClN3O6
• Molecular Weight: 542.03
• DSSTox Substance ID: DTXSID80152293
• Mol file: 129262-08-4.mol

Synonyms:129262-08-4;(+)-alpha-Benidipine hydrochloride;3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (S-(R*,R*))-;(S,S)-KW 3049;119009-46-0;(+)-alfa-Benidipine HCl;C28-H31-N3-O6.x-Cl-H;C28H31N3O6.xClH;DTXSID80152293;KILKDKRQBYMKQX-MHUAFMOUSA-N;LS-131305;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

Chemical Property of 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (S-(R*,R*))-

Chemical Property:

• PSA: 113.69000
• LogP: 5.80230
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 541.1979634
• Heavy Atom Count: 38
• Complexity: 933

Purity/Quality:

> 95% ^*data from raw suppliers

(+)-α-BenidipineHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
• Isomeric SMILES: CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
• Uses: The S-enantiomer