Arylquin 1 , CAS No.1630743-73-5

CAS: 1630743-73-5 Cat. No.: A987556 분자식: C₁₇H₁₆FN₃ 분자량: 281.33 PubChem CID: 77014275

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: CN(C)C1=CC2=NC(=C(C=C2C=C1)C3=CC=CC=C3F)N
• IUPAC Name: 3-(2-fluorophenyl)-7-N,7-N-dimethylquinoline-2,7-diamine
• InChIKey: RHAQINSYYSNKKI-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN3/c1-21(2)12-8-7-11-9-14(17(19)20-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,1-2H3,(H2,19,20)
• 이성체 SMILES: CN(C)C1=CC2=NC(=C(C=C2C=C1)C3=CC=CC=C3F)N
• PubChem CID: 77014275
• 분자량: 281.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Aminoquinolines and derivatives Dialkylarylamines Fluorobenzenes Aminopyridines and derivatives Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 3-phenylpyridine - Aminoquinoline - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary amine - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 281.330 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.133 Da
• Monoisotopic Mass: 281.133 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 349.000
• 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