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3-((4-oxo-3，4-dihydrophthalazin-1-yl)methyl)benzoicacid - ≥95%, high purity , CAS No.420846-72-6

COA

Grade & Purity:

≥95%

Cas Number: 420846-72-6
Molecular Weight: 280.28
PubChem CID: 25131906

In stock

Item Number

M770216

Grouped product items
SKU	Size	Availability	Price
M770216-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$312.90
M770216-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$814.90
M770216-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,279.90
M770216-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,851.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazanaphthalenes
    - Subclass Benzodiazines
      - Level5 Phthalazines
        Level6 Phthalazinones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Phthalazines
Direct Parent	Phthalazinones
Alternative Parents	Benzoic acids Benzoyl derivatives Pyridazinones Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalazinone - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyridazinone - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
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

Names and Identifiers

IUPAC Name	3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
INCHI	InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKey	LOEQJTGFMWZFBM-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=CC=C3)C(=O)O
Isomeric SMILES	C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=CC=C3)C(=O)O
PubChem CID	25131906
Molecular Weight	280.28

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	280.280 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	280.085 Da
Monoisotopic Mass	280.085 Da
Topological Polar Surface Area	78.800 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	460.000
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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