SAG 21k - ≥98%(HPLC) , CAS No.946002-48-8

CAS: 946002-48-8 Cat. No.: S287559 Formule: C₂₉H₂₈ClF₂N₃O₂S Poids moléculaire: 556.07 PubChem CID: 16678532

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-Chloro-4,7-difluoro-N-[[2-methoxy-5-(4-pyridinyl)phenyl]methyl]-N-trans-4-(methylamino)cyclohexyl]benzo[b]thiophene-2-carboxamide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

3-Chloro-4,7-difluoro-N-[[2-methoxy-5-(4-pyridinyl)phenyl]methyl]-N-trans-4-(methylamino)cyclohexyl]benzo[b]thiophene-2-carboxamide

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Potent Hedgehog signaling activator (EC50= 0.4 nM).

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

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

Pureté

≥98%(HPLC)

Noms et identifiants

• Pubchem Sid: 528767016
• Sourires canoniques: CNC1CCC(CC1)N(CC2=C(C=CC(=C2)C3=CC=NC=C3)OC)C(=O)C4=C(C5=C(C=CC(=C5S4)F)F)Cl
• IUPAC Name: 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• InChIKey: YVIFQUJDZSAFKG-UHFFFAOYSA-N
• INCHI: 1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3
• Isomères SMILES: CNC1CCC(CC1)N(CC2=C(C=CC(=C2)C3=CC=NC=C3)OC)C(=O)C4=C(C5=C(C=CC(=C5S4)F)F)Cl
• PubChem CID: 16678532
• Poids moléculaire: 556.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides Phenoxy compounds Methoxybenzenes Anisoles 2-heteroaryl carboxamides Cyclohexylamines Alkyl aryl ethers Aryl fluorides Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - 1-benzothiophene - Benzothiophene - 2-heteroaryl carboxamide - Phenoxy compound - Methoxybenzene - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Phenol ether - Anisole - Cyclohexylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Thiophene - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 55.61, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 11.12, Max Conc. mM: 20
• Poids moléculaire: 556.100 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 555.156 Da
• Monoisotopic Mass: 555.156 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 785.000
• 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