Tbaj-587 - ≥98% , CAS No.2252316-16-6

CAS: 2252316-16-6 Cat. No.: T1289662 PubChem CID: 138319677

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCC(C1=CC(=NC(=C1)OC)OC)(C(C2=C(C(=CC=C2)OC)F)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
• IUPAC Name: (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
• InChIKey: JJEGOJPMKLRSPJ-POURPWNDSA-N
• INCHI: 1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
• Isómeros SMILES: CN(C)CC[C@@](C1=CC(=NC(=C1)OC)OC)([C@H](C2=C(C(=CC=C2)OC)F)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
• CAS alternativo: 2252316-16-6
• PubChem CID: 138319677

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolones and derivatives
• Alternative Parents: Phenylbutylamines Haloquinolines Polyhalopyridines Phenoxy compounds O-alkylpyrimidines Methoxybenzenes Anisoles Methylpyridines Hydroxypyridines Fluorobenzenes Alkyl aryl ethers 2-halopyridines Tertiary alcohols Secondary ketimines Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Vinyl fluorides Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Bromoalkenes Azacyclic compounds Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Quinolone - Phenylbutylamine - Phenoxy compound - O-alkylpyrimidine - Methoxybenzene - Polyhalopyridine - Phenol ether - Anisole - 2-halopyridine - Methylpyridine - Hydroxypyridine - Halobenzene - Fluorobenzene - Alkyl aryl ether - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary alcohol - Secondary ketimine - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Ketimine - Azacycle - Fluoroalkene - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Vinyl bromide - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Imine - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone group.
• 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

Propiedades químicas y físicas

• Peso molecular: 614.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 613.159 Da
• Monoisotopic Mass: 613.159 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 774.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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