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5,6-Dihydro-6-oxophenanthridine-3-carboxylic acid , CAS No.39161-52-9

COA

Cas Number: 39161-52-9
Molecular Weight: 239.23
PubChem CID: 217664

In stock

Item Number

D668153

Grouped product items
SKU	Size	Availability	Price	Qty
D668153-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
D668153-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	5,6-Dihydro-6-oxophenanthridine-3-carboxylic acid \| 6-oxo-5H-phenanthridine-3-carboxylic acid \| Phenanthridine-3-carboxylic acid, 5,6-dihydro-6-oxo- \| BRN 0479459 \| Acido 6-fenantridon-3-carbossilico [Italian] \| Acido 6-fenantridon-3-carbossilico \| DTXSID

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Benzoquinolines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Benzoquinolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenanthridines and derivatives
Alternative Parents	Quinoline carboxylic acids Isoquinolones and derivatives Hydroquinolones Hydroquinolines Pyridinones Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenanthridine - Quinoline-7-carboxylic acid - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Isoquinoline - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
External Descriptors	Not available
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

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (1 Activities)

Discover Target: PARP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	6-oxo-5H-phenanthridine-3-carboxylic acid
INCHI	InChI=1S/C14H9NO3/c16-13-11-4-2-1-3-9(11)10-6-5-8(14(17)18)7-12(10)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKey	QCZYYHNRVZRTGW-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C3=C(C=C(C=C3)C(=O)O)NC2=O
Isomeric SMILES	C1=CC=C2C(=C1)C3=C(C=C(C=C3)C(=O)O)NC2=O
Molecular Weight	239.23
Reaxy-Rn	479459
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=479459&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	239.230 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	239.058 Da
Monoisotopic Mass	239.058 Da
Topological Polar Surface Area	66.400 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	368.000
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

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