Basic information
- CAS
113165-32-5- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1- InChIKey
SVJMLYUFVDMUHP-XIFFEERXSA-N- Molecular formula
- C36H39N3O6
- Average molar mass
- 609.7 g/mol
- Monoisotopic mass
- 609.28388597
Overview
(4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester is a diarylmethane.
Names & identifiers
- Preferred name
- Niguldipine
- IUPAC
- 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- S-(+)-Niguldipine hydrochloride
- Molecular formula
- C36H39N3O6
- Molecular weight
- 609.71
Names & synonyms
NIGULDIPINE113165-32-5Z81N45O25ZDNIG3-((4,4-Diphenyl-1-piperidinyl)propyl)-5-methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochlorideB859-35RefChem:8541463-Methyl-5-(3-(4,4-diphenyl-1-piperidinyl)propyl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate3-(3-(4,4-diphenylpiperidin-1-yl)propyl) 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate6Q39TPF0GLNiguldipinoNiguldipinum
Show more names
(S)-(+)-NiguldipineHCl(S)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylicacid3-(4,4-diphenyl-1-piperidinyl)propylmethyO3-[3-[4,4-di(phenyl)piperidin-1-yl]propyl] O5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3-O-[3-[4,4-di(phenyl)piperidin-1-yl]propyl] 5-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(S)-1,4-Dihydro-2,6-dimethyl-4β-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]5-methyl ester3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[3-(4,4-diphenyl-1-piperidinyl)propyl] 5-methyl ester, (4S)-(4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-[3-[4,4-di(phenyl)-1-piperidyl]propyl] ester O5-methyl ester(S)-1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLIC ACID, 3-(4,4-DIPHENYL-1-PIPERIDINYL)PROPYL METHYL ESTER HYDROCHLORIDE
(S)-NiguldipineS(+)-Niguldipine hydrochlorideNiguldipine [INN]S(+)-niguldipine5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(-)-(S)-3-(4,4-Diphenylpiperidino)propyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylateUNII-Z81N45O25ZTocris-1123
Database identifiers
- CAS
113165-32-5- PubChem CID
- 60602
- DTXSID
DTXSID60274008- ChEMBL
CHEMBL405355- ChEBI
CHEBI:103931- UNII
- Z81N45O25Z
- Nikkaji
- J245.924H
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,100
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 729.5 · 729.5±60.0 °C(Predicted)
- Density
- 1.205 · 1.205±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 13 mg/mL · DMSO: 13 mg/mL
- form
- solid
- pka
- 8.45 · 8.45±0.10(Predicted)
- color
- yellow
- FDA UNII
- 81 N45O25Z · Z81N45O25Z
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Substances that inhibit or prevent the proliferation of NEOPLASMS.
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
Applications
UsesS-(+)-Niguldipine Hydrochloride is a calcium channel blocker and α1a-adrenergic antagonist.
Suppliers4 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
Additional notes
DefinitionChEBI: (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester is a diarylmethane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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