Graveoline has been studied as a potentially potent and effective anticancer treatment with the strong evidence of being both apoptotitic and autophagic to skin melanoma cells.

사양

동의어

사양 및 순도

≥97%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥97%

이름과 식별자

정식 스마일

CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4

IUPAC Name

2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one

InChIKey

COBBNRKBTCBWQP-UHFFFAOYSA-N

INCHI

1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

이성체 SMILES

CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4

분자량

279.29

Reaxy-Rn

546246

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=546246&ln=

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 분류 Quinolines and derivatives
    - Subclass Quinolones and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
분류	Quinolines and derivatives
Subclass	Quinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Hydroquinolones
Alternative Parents	Hydroquinolines Benzodioxoles Pyridines and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Dihydroquinolone - Dihydroquinoline - Benzodioxole - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Acetal - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
External Descriptors	Quinoline alkaloids - Quinazoline alkaloids
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

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리뷰

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끓는점(°C)	436.7°C at 760 mmHg
녹는점(°C)	204-205 °C
분자량	279.290 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	279.09 Da
Monoisotopic Mass	279.09 Da
Topological Polar Surface Area	38.800 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	461.000
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

Graveoline - ≥97% , CAS No.485-61-0

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