WAY-301314 - 10mM in DMSO , CAS No.33323-30-7

CAS: 33323-30-7 Cat. No.: W423425 Formula: C₁₈H₂₀N₂O₃ Peso molecolare: 312.36 PubChem CID: 2847486

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

coronary dilating, antifibrillary, spasmolytic, and antihypertensive effects

Specifiche

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

1.525

Conteggio HBD

1

Legame rotabile

4

Nomi e identificatori

Pubchem Sid

528767824

Sorrisi canonici

CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=N3)C(=O)CCC2)C

IUPAC Name

ethyl 2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

InChIKey

BSNPQOYJZCZKTL-UHFFFAOYSA-N

INCHI

1S/C18H20N2O3/c1-3-23-18(22)15-11(2)20-13-8-6-9-14(21)16(13)17(15)12-7-4-5-10-19-12/h4-5,7,10,17,20H,3,6,8-9H2,1-2H3

Isomeri SMILES

CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=N3)C(=O)CCC2)C

PubChem CID

2847486

Peso molecolare

312.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Dihydropyridines Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydropyridine - Cyclohexenone - Pyridine - Heteroaromatic compound - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 312.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 312.147 Da
• Monoisotopic Mass: 312.147 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 577.000
• 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