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33548-33-3 molecular structure
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6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

ChemBase ID: 114863
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
N1=C(C(=O)O)CCC(=O)N1c1ccccc1
Canonical SMILES:
OC(=O)C1=NN(C(=O)CC1)c1ccccc1
InChI:
InChI=1S/C11H10N2O3/c14-10-7-6-9(11(15)16)12-13(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKey:
YVKMCSMHVJNAAM-UHFFFAOYSA-N

Cite this record

CBID:114863 http://www.chembase.cn/molecule-114863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
IUPAC Traditional name
6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylic acid
Synonyms
6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
6-Oxo-1-phenyl-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid
CAS Number
33548-33-3
MDL Number
MFCD03964671
PubChem SID
162099780
PubChem CID
1506927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1506927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.821109  H Acceptors
H Donor LogD (pH = 5.5) -1.2035598 
LogD (pH = 7.4) -2.073425  Log P 1.4189291 
Molar Refractivity 55.8366 cm3 Polarizability 21.287941 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
169 - 171°C expand Show data source
Partition Coefficient
1.097 expand Show data source
Hydrophobicity(logP)
1.594 expand Show data source
Purity
95% expand Show data source
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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