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MFCD06496501 molecular structure
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1-(3-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

ChemBase ID: 280030
Molecular Formular: C11H9ClN2O3
Molecular Mass: 252.65376
Monoisotopic Mass: 252.03016984
SMILES and InChIs

SMILES:
N1=C(C(=O)O)CCC(=O)N1c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)N1N=C(CCC1=O)C(=O)O
InChI:
InChI=1S/C11H9ClN2O3/c12-7-2-1-3-8(6-7)14-10(15)5-4-9(13-14)11(16)17/h1-3,6H,4-5H2,(H,16,17)
InChIKey:
SUAQJCFICUVEAV-UHFFFAOYSA-N

Cite this record

CBID:280030 http://www.chembase.cn/molecule-280030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
IUPAC Traditional name
1-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
Synonyms
1-(3-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
MDL Number
MFCD06496501
PubChem SID
180665561
PubChem CID
4739154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87067 external link Add to cart Please log in.
Data Source Data ID
PubChem 4739154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5569503  H Acceptors
H Donor LogD (pH = 5.5) -0.8204871 
LogD (pH = 7.4) -1.4859004  Log P 2.0229738 
Molar Refractivity 60.6414 cm3 Polarizability 23.226812 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.307 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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