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

CAS: 90729-42-3 Cat. No.: C188023 Molecular Weight: 499.64 EC Number: 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

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

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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