Duoperone - ≥98% , CAS No.62030-88-0

CAS: 62030-88-0 Cat. No.: D1349226 PubChem CID: 43876

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• 정식 스마일: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F
• IUPAC Name: (4-fluorophenyl)-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]methanone
• InChIKey: XMUZRUCADGTCPX-UHFFFAOYSA-N
• INCHI: 1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2
• 이성체 SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F
• 대체 CAS: 62030-88-0
• PubChem CID: 43876
• MeSH 용어: (4-fluorophenyl)(1-(3-(2-(trifluoromethyl)-10H-phenothiazine-10-yl)propyl)-4-piperidinyl)methanone;AHR 6646;AHR-6646;duoperone;duoperone fumarate

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: Alkyl-phenylketones Alkyldiarylamines Diarylthioethers Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Gamma-amino ketones Aryl fluorides 1,4-thiazines Piperidines Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyl-phenylketone - Alkyldiarylamine - Diarylthioether - Phenylketone - Benzoyl - Aryl thioether - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Para-thiazine - Gamma-aminoketone - Piperidine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ketone - Thioether - Azacycle - Organic oxide - Organohalogen compound - Alkyl fluoride - Amine - Organic nitrogen compound - Alkyl halide - Organofluoride - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 514.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 514.17 Da
• Monoisotopic Mass: 514.17 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 736.000
• 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