kb-NB77-78 - 10mM in DMSO , CAS No.1350622-33-1

CAS: 1350622-33-1 Cat. No.: K421317 Formule: C₁₈H₂₅NO₃Si Poids moléculaire: 331.48

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Information

kb-NB77-78 is an analog of CID797718. However, it shows no inhibitory activty towards PKD1.

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

4.871

hba_count

3

Nombre de HBD

1

Liaison rotative

3

Noms et identifiants

Pubchem Sid

528768694

Sourires canoniques

CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)OC(=O)C3=C2CCCN3

IUPAC Name

9-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one

InChIKey

UNMWMPXUIXEQJZ-UHFFFAOYSA-N

INCHI

1S/C18H25NO3Si/c1-18(2,3)23(4,5)22-12-8-9-15-14(11-12)13-7-6-10-19-16(13)17(20)21-15/h8-9,11,19H,6-7,10H2,1-5H3

Isomères SMILES

CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)OC(=O)C3=C2CCCN3

Poids moléculaire

331.48

Reaxy-Rn

22631629

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22631629&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromenopyridines
• Alternative Parents: Coumarins and derivatives Secondary alkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Trialkylheterosilanes Heteroaromatic compounds Lactones Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromenopyridine - Coumarin - Pyranone - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Pyran - Trialkylheterosilane - Heteroaromatic compound - Lactone - Organoheterosilane - Oxacycle - Azacycle - Organic metalloid salt - Secondary amine - Amine - Organosilicon compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.
• 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

• DMSO (mg/mL) Solubilité maximale: 66
• DMSO (mM) Solubilité maximale: 199.107035115241
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 331.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 331.16 Da
• Monoisotopic Mass: 331.16 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3