Dubamine - ≥90% , CAS No.6808-65-7

CAS: 6808-65-7 Cat. No.: D1055390 분자식: C₁₆H₁₁NO₂ 분자량: 249.27 PubChem CID: 360322

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

사양 및 순도

≥90%

보관 조건

Room temperature

순수함

≥90%

이름과 식별자

• 정식 스마일: C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)quinoline
• InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2
• 이성체 SMILES: C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3
• PubChem CID: 360322
• 분자량: 249.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Benzodioxoles Pyridines and derivatives Benzenoids Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Benzodioxole - Benzenoid - Pyridine - Heteroaromatic compound - Oxacycle - Azacycle - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• External Descriptors: Quinoline alkaloids

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: 249.260 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 249.079 Da
• Monoisotopic Mass: 249.079 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 322.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥90% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 6808-65-7, the molecular formula is C16H11NO2, and the molecular weight is 249.27 g/mol. InChIKey VQHLFUQPZRTKIV-UHFFFAOYSA-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.