aranidipine - Moligand™ , CAS No.86780-90-7

CAS: 86780-90-7 Cat. No.: A607709 Formule: C₁₉H₂₀N₂O₇ Poids moléculaire: 388.4 PubChem CID: 2225

GRADE & PURITY Moligand™

Synonyms

BS-18193 | 3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(2-NITROPHENYL)-, 3-METHYL 5-(2-OXOPROPYL) ESTER | aranidipine | CAS-86780-90-7 | NCGC00182054-02 | ARANIDIPINE [MI] | CCRIS 6724 | CHEBI:31232 | SCHEMBL49910 | 2-oxopropyl 5-(methoxycar

Storage

Room temperature

Specifications

Synonymes

BS-18193 | 3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(2-NITROPHENYL)-, 3-METHYL 5-(2-OXOPROPYL) ESTER | aranidipine | CAS-86780-90-7 | NCGC00182054-02 | ARANIDIPINE [MI] | CCRIS 6724 | CHEBI:31232 | SCHEMBL49910 | 2-oxopropyl 5-(methoxycar

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Noms et identifiants

• Sourires canoniques: CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• IUPAC Name: 3-O-methyl 5-O-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: NCUCGYYHUFIYNU-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
• Isomères SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• PubChem CID: 2225
• Poids moléculaire: 388.4

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 Alpha-acyloxy ketones Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Methyl esters Amino acids and derivatives Ketones Organic oxoazanium compounds Enamines Dialkylamines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Alpha-acyloxy ketone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous amide - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organic nitro compound - Carboxylic acid ester - Amino acid or derivatives - Ketone - C-nitro compound - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Organic 1,3-dipolar compound - Enamine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Cibles associées (non humaines)

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 388.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 388.127 Da
• Monoisotopic Mass: 388.127 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 748.000
• 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 86780-90-7, the molecular formula is C19H20N2O7, and the molecular weight is 388.4 g/mol. InChIKey NCUCGYYHUFIYNU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.