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

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Alternate CAS: 2252316-16-6
• PubChem CID: 138319677

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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