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1147-64-4 molecular structure
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4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoic acid

ChemBase ID: 250159
Molecular Formular: C11H6Cl2N2O3
Molecular Mass: 285.08294
Monoisotopic Mass: 283.97554742
SMILES and InChIs

SMILES:
c1(=O)c(c(cnn1c1ccc(C(=O)O)cc1)Cl)Cl
Canonical SMILES:
OC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl
InChI:
InChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18)
InChIKey:
PAXANYFYBRBZOE-UHFFFAOYSA-N

Cite this record

CBID:250159 http://www.chembase.cn/molecule-250159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoic acid
IUPAC Traditional name
4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid
Synonyms
4-(4,5-dichloro-6-oxopyridazin-1(6H)-yl)benzoic acid
CAS Number
1147-64-4
MDL Number
MFCD01918613
PubChem SID
164306069
PubChem CID
720228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14376 external link Add to cart Please log in.
Data Source Data ID
PubChem 720228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9815829  H Acceptors
H Donor LogD (pH = 5.5) 0.7806443 
LogD (pH = 7.4) -0.86172223  Log P 2.307816 
Molar Refractivity 67.474 cm3 Polarizability 24.854586 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
314 - 316°C expand Show data source
Hydrophobicity(logP)
1.865 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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