Burapitant - ≥98% , CAS No.537034-22-3

CAS: 537034-22-3 Cat. No.: B1308891 PubChem CID: 23649599

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

MODULATOR

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC(C)(C1CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=C(C=C4)Cl)Cl)C(=O)N

IUPAC Name

2-[1-[2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide

InChIKey

ZLNYUCXXSDDIFU-LJAQVGFWSA-N

INCHI

1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)/t29-/m0/s1

Isomeric SMILES

CC(C)(C1CCN(CC1)CC[C@]2(CN(CCO2)C(=O)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=C(C=C4)Cl)Cl)C(=O)N

Alternate CAS

299427-93-3,537034-22-3

PubChem CID

23649599

MeSH Entry Terms

2-(1-(2-(4-(2-(3,5-bis(trifluoromethyl)phenyl)acetyl)-2-(3,4-dichlorophenyl)-2-morpholinyl)ethyl)-4-piperidinyl)-2-methylpropanamide;SSR 240600;SSR-240600;SSR240600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Trifluoromethylbenzenes Phenylacetamides Dichlorobenzenes Aralkylamines Piperidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Primary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Alkyl fluorides Organochlorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Trifluoromethylbenzene - Phenylacetamide - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Azacycle - Ether - Alkyl fluoride - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organofluoride - Alkyl halide - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a 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: 682.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 681.196 Da
• Monoisotopic Mass: 681.196 Da
• Topological Polar Surface Area: 75.900 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1020.000
• 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