rimacalib - Moligand™ , CAS No.215174-50-8

CAS: 215174-50-8 Cat. No.: R613194 PubChem CID: 9800765

GRADE & PURITY Moligand™

Synonyms

Rimacalib [INN] | SCHEMBL4179253 | 4-Morpholinecarboximidamide, N-(3-((1S)-1-(2-fluoro(1,1'-biphenyl)-4-yl)ethyl)-5-isoxazolyl)- | HY-100779 | N-(3-((1S)-1-(2-Fluorobiphenyl-4-yl)ethyl)-1,2-oxazol-5-yl)morpholine-4-carboximidamide | SMP 114 | CID 10157465

Storage

Room temperature

Specifications

Synonyme

Rimacalib [INN] | SCHEMBL4179253 | 4-Morpholinecarboximidamide, N-(3-((1S)-1-(2-fluoro(1,1'-biphenyl)-4-yl)ethyl)-5-isoxazolyl)- | HY-100779 | N-(3-((1S)-1-(2-Fluorobiphenyl-4-yl)ethyl)-1,2-oxazol-5-yl)morpholine-4-carboximidamide | SMP 114 | CID 10157465

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Namen und Kennungen

• Kanonisches Lächeln: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)N=C(N)N4CCOCC4
• IUPAC Name: N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
• InChIKey: MYTIJGWONQOOLC-HNNXBMFYSA-N
• INCHI: 1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
• Isomere SMILES: C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)/N=C(\N)/N4CCOCC4
• Alternative CAS-Nummer: 215174-50-8
• PubChem CID: 9800765
• MeSH-Eintrag: N'-(3-((1S)-1-(2-fluoro-4-biphenylyl)ethyl)-1,2-oxazol-5-yl)-4-morpholinecarboximidamide;rimacalib;SMP-114

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Fluorobenzenes Morpholines Aryl fluorides Isoxazoles Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Oxazinane - Morpholine - Heteroaromatic compound - Azole - Isoxazole - Guanidine - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 394.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 394.181 Da
• Monoisotopic Mass: 394.181 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1