Iganidipine - ≥99% , CAS No.119687-33-1

CAS: 119687-33-1 Cat. No.: I1059299 Formula: C₂₈H₃₈N₄O₆ Peso molecolare: 526.6 PubChem CID: 65936

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

ANTAGONIST

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN2CCN(CC2)CC=C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

IUPAC Name

5-O-[2,2-dimethyl-3-(4-prop-2-enylpiperazin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

QBTSPDQKRVMTRU-UHFFFAOYSA-N

INCHI

1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3

Isomeri SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN2CCN(CC2)CC=C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

CAS alternativo

119687-33-1,788791-04-8,752171-43-0

PubChem CID

65936

Termini MeSH

3-(4-allyl-1-piperazinyl)-2,2-dimethylpropyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate;iganidipine

Peso molecolare

526.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds N-alkylpiperazines Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Enamines Dialkylamines Azacyclic compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Benzenoid - Vinylogous amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic zwitterion - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 526.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 526.279 Da
• Monoisotopic Mass: 526.279 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 974.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1