Vatanidipine , CAS No.116308-55-5

CAS: 116308-55-5 Cat. No.: V1360476 Formule: C₄₁H₄₂N₄O₆ Poids moléculaire: 686.8

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

ANTAGONIST

Noms et identifiants

Sourires canoniques

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC

IUPAC Name

5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

OTTHUQAYARCXLP-UHFFFAOYSA-N

INCHI

1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3

Poids moléculaire

686.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpiperazines N-arylpiperazines Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Aralkylamines N-alkylpiperazines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Methyl esters Amino acids and derivatives Trialkylamines Enamines Propargyl-type 1,3-dipolar organic compounds Dialkylamines Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpiperazine - N-arylpiperazine - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Dihydropyridine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Dicarboxylic acid or derivatives - Hydropyridine - Piperazine - Vinylogous amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Enamine - Azacycle - Organic 1,3-dipolar compound - Secondary amine - Organic oxoazanium - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 686.800 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 686.31 Da
• Monoisotopic Mass: 686.31 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1250.000
• 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

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 116308-55-5, the molecular formula is C41H42N4O6, and the molecular weight is 686.8 g/mol. InChIKey OTTHUQAYARCXLP-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.