Carebastine - ≥95% , CAS No.90729-42-3

CAS: 90729-42-3 Cat. No.: C188023 Formule: C₃₂H₃₇NO₄ Poids moléculaire: 499.64 Numéro CE: 684-985-8

GRADE & PURITY ≥95%

Synonyms

Carebastina | 2-(4-(4-(4-Benzhydryloxypiperidino)butyryl)phenyl)-2-methylpropionsaeure | UNII-75DLN707DO | DTXSID60238246 | A1-50277 | Carebastine [INN] | MFCD00865665 | AKOS016010168 | Carebastinum | CHEBI:192413 | 2-(4-(4-(4-(Benzhydryloxy)piperidin-1-y

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

Carebastina | 2-(4-(4-(4-Benzhydryloxypiperidino)butyryl)phenyl)-2-methylpropionsaeure | UNII-75DLN707DO | DTXSID60238246 | A1-50277 | Carebastine [INN] | MFCD00865665 | AKOS016010168 | Carebastinum | CHEBI:192413 | 2-(4-(4-(4-(Benzhydryloxy)piperidin-1-y

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528770326
• Sourires canoniques: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
• IUPAC Name: 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
• InChIKey: XGHOVGYJHWQGCC-UHFFFAOYSA-N
• INCHI: 1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
• Isomères SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
• Poids moléculaire: 499.64
• Reaxy-Rn: 7501083
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7501083&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alkyl-phenylketones Phenylbutylamines Butyrophenones Phenylpropanes Benzylethers Aryl alkyl ketones Benzoyl derivatives Piperidines Gamma-amino ketones Trialkylamines Amino acids Dialkyl ethers Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Diphenylmethane - Phenylbutylamine - Butyrophenone - Benzylether - Phenylketone - Phenylpropane - Benzoyl - Aryl ketone - Aryl alkyl ketone - Piperidine - Gamma-aminoketone - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Ketone - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 499.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 499.272 Da
• Monoisotopic Mass: 499.272 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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