RTI-336 , CAS No.204069-50-1

CAS: 204069-50-1 Cat. No.: R341331 Formula: C₂₄H₂₅ClN₂O・HCl Peso molecolare: 429.38 PubChem CID: 11524766

Synonyms

8-azabicyclo(3.2.1)octane, 3-(4-chlorophenyl)-8-methyl-2-(3-(4-methylphenyl)-5-isoxazolyl)-, hydrochloride (1:1), (1R,2S,3S,5S)- | 8-AZABICYCLO(3.2.1)OCTANE, 3-(4-CHLOROPHENYL)-8-METHYL-2-(3-(4-METHYLPHENYL)-5-ISOXAZOLYL)-, MONOHYDROCHLORIDE, (1R-(EXO,EXO

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

8-azabicyclo(3.2.1)octane, 3-(4-chlorophenyl)-8-methyl-2-(3-(4-methylphenyl)-5-isoxazolyl)-, hydrochloride (1:1), (1R,2S,3S,5S)- | 8-AZABICYCLO(3.2.1)OCTANE, 3-(4-CHLOROPHENYL)-8-METHYL-2-(3-(4-METHYLPHENYL)-5-ISOXAZOLYL)-, MONOHYDROCHLORIDE, (1R-(EXO,EXO

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

CC1=CC=C(C=C1)C2=NOC(=C2)C3C4CCC(N4C)CC3C5=CC=C(C=C5)Cl.Cl

IUPAC Name

5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride

InChIKey

IZMZEMAKFSYLMD-SXBQIKTFSA-N

INCHI

1S/C24H25ClN2O.ClH/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2;/h3-10,14,19-20,22,24H,11-13H2,1-2H3;1H/t19-,20+,22+,24-;/m0./s1

Isomeri SMILES

CC1=CC=C(C=C1)C2=NOC(=C2)[C@@H]3[C@H]4CC[C@H](N4C)C[C@@H]3C5=CC=C(C=C5)Cl.Cl

PubChem CID

11524766

Peso molecolare

429.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Tropane alkaloids
      • Subclass Phenyltropanes

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Tropane alkaloids
• Subclass: Phenyltropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltropanes
• Alternative Parents: Phenylpiperidines Toluenes Chlorobenzenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Isoxazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyltropane - Phenylpiperidine - Chlorobenzene - Halobenzene - Toluene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Heteroaromatic compound - Azole - Isoxazole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrochloride - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenyltropanes. These are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 429.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 428.142 Da
• Monoisotopic Mass: 428.142 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

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