Buccastem , CAS No.3450-05-3

CAS: 3450-05-3 Cat. No.: B1257168 분자식: C₂₄H₂₈ClN₃O₄S 분자량: 490

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Specifications

보관 조건

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이름과 식별자

• 정식 스마일: CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=C\C(=O)O)\C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
• InChIKey: ZYSCHNVPUOSLNC-BTJKTKAUSA-N
• INCHI: 1S/C20H24ClN3S.C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• 분자량: 490

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers N-methylpiperazines 1,4-thiazines Unsaturated fatty acids Aryl chlorides Benzenoids Dicarboxylic acids and derivatives Trialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organochlorides
• Molecular Framework: Not available
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - N-methylpiperazine - N-alkylpiperazine - Para-thiazine - Aryl chloride - Aryl halide - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid - Carboxylic acid derivative - Thioether - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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: 490.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 489.149 Da
• Monoisotopic Mass: 489.149 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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