Bay 65-1942 (free base) - ≥98% , CAS No.600734-02-9

CAS: 600734-02-9 Cat. No.: B1068902 PubChem CID: 135454904

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)O
• IUPAC Name: 7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-5-[(3S)-piperidin-3-yl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
• InChIKey: IGJVFGZEWDGDOO-CQSZACIVSA-N
• INCHI: 1S/C22H25N3O4/c26-18-4-1-5-19(28-11-13-6-7-13)20(18)17-9-15(14-3-2-8-23-10-14)16-12-29-22(27)25-21(16)24-17/h1,4-5,9,13-14,23,26H,2-3,6-8,10-12H2,(H,24,25,27)/t14-/m1/s1
• Isomeric SMILES: C1C[C@H](CNC1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)O
• Alternate CAS: 600734-02-9
• PubChem CID: 135454904

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Piperidines Imidolactams Heteroaromatic compounds Carbamate esters Oxacyclic compounds Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Secondary amine - Oxacycle - Ether - Secondary aliphatic amine - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic anion - 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

Chemical and Physical Properties

• Molecular Weight: 395.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 395.185 Da
• Monoisotopic Mass: 395.185 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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