Dbibb - ≥99% , CAS No.1569309-92-7

CAS: 1569309-92-7 Cat. No.: D980629 분자식: C₂₃H₂₀N₂O₆S 분자량: 452.48 PubChem CID: 73296092

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: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
• IUPAC Name: 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
• InChIKey: POLJNARIJSROOS-UHFFFAOYSA-N
• INCHI: 1S/C23H20N2O6S/c26-21-17-10-5-7-15-8-6-11-18(20(15)17)22(27)25(21)14-4-3-13-24-32(30,31)19-12-2-1-9-16(19)23(28)29/h1-2,5-12,24H,3-4,13-14H2,(H,28,29)
• 이성체 SMILES: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
• PubChem CID: 73296092
• 분자량: 452.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides N-substituted carboxylic acid imides Aminosulfonyl compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Benzenesulfonamide - Naphthalene - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Carboxylic acid imide, n-substituted - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid imide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 452.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 452.104 Da
• Monoisotopic Mass: 452.104 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 808.000
• 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