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MFCD08445216 molecular structure
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1-[(3-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

ChemBase ID: 280024
Molecular Formular: C12H11FN2O3
Molecular Mass: 250.2257432
Monoisotopic Mass: 250.07537044
SMILES and InChIs

SMILES:
N1=C(C(=O)O)CCC(=O)N1Cc1cc(F)ccc1
Canonical SMILES:
Fc1cccc(c1)CN1N=C(CCC1=O)C(=O)O
InChI:
InChI=1S/C12H11FN2O3/c13-9-3-1-2-8(6-9)7-15-11(16)5-4-10(14-15)12(17)18/h1-3,6H,4-5,7H2,(H,17,18)
InChIKey:
ZGGQPUURDCTZSX-UHFFFAOYSA-N

Cite this record

CBID:280024 http://www.chembase.cn/molecule-280024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
IUPAC Traditional name
1-[(3-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
Synonyms
1-(3-fluorobenzyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
MDL Number
MFCD08445216
PubChem SID
180665555
PubChem CID
16228625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87058 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.945551  H Acceptors
H Donor LogD (pH = 5.5) -0.88378936 
LogD (pH = 7.4) -1.8525633  Log P 1.6281457 
Molar Refractivity 60.888 cm3 Polarizability 22.897188 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)
2.07 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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