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

CAS: 1350622-33-1 Cat. No.: K421317 Formula: C₁₈H₂₅NO₃Si Peso molecolare: 331.48

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

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

Specifications

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: 4.871
• hba_count: 3
• Conteggio HBD: 1
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 528768694
• Sorrisi canonici: 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
• Isomeri SMILES: CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)OC(=O)C3=C2CCCN3
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 66
• DMSO (mM) Solubilità massima: 199.107035115241
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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