Deutivacaftor - ≥99% , CAS No.1413431-07-8

CAS: 1413431-07-8 Cat. No.: D1289400 분자식: C₂₄H₁₉D₉N₂O₃ 분자량: 401.55 EC 번호: 884-380-0 PubChem CID: 71470491

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

• 정식 스마일: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
• IUPAC Name: N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
• InChIKey: PURKAOJPTOLRMP-ASMGOKTBSA-N
• INCHI: 1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3
• 이성체 SMILES: [2H]C([2H])([2H])C(C1=C(C=C(C(=C1)C(C)(C)C)NC(=O)C2=CNC3=CC=CC=C3C2=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• PubChem CID: 71470491
• 분자량: 401.55

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: Quinoline-3-carboxamides Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoline-3-carboxamide - Dihydroquinolone - Quinoline - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic 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: 401.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 401.266 Da
• Monoisotopic Mass: 401.266 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 671.000
• Isotope Atom Count: 9
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1413431-07-8, the molecular formula is C24H19D9N2O3, and the molecular weight is 401.55 g/mol. InChIKey PURKAOJPTOLRMP-ASMGOKTBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.