Leflunomide-d4 , CAS No.1189987-23-2

CAS: 1189987-23-2 Cat. No.: L975453 분자식: C₁₂H₅D₄F₃N₂O₂ 분자량: 274.23 PubChem CID: 45039652

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 5-methyl-N-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
• InChIKey: VHOGYURTWQBHIL-QFFDRWTDSA-N
• INCHI: 1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/i2D,3D,4D,5D
• 이성체 SMILES: [2H]C1=C(C(=C(C(=C1C(F)(F)F)[2H])[2H])NC(=O)C2=C(ON=C2)C)[2H]
• PubChem CID: 45039652
• 분자량: 274.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Trifluoromethylbenzenes Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Trifluoromethylbenzene - Azole - Isoxazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

화학 및 물리적 특성

• 분자량: 274.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 274.087 Da
• Monoisotopic Mass: 274.087 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• Isotope Atom Count: 4
• 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