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MFCD00244214 molecular structure
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methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate

ChemBase ID: 39990
Molecular Formular: C16H18N2O4
Molecular Mass: 302.32512
Monoisotopic Mass: 302.12665707
SMILES and InChIs

SMILES:
n1c(c(cc(=O)n1c1ccc(C(C)(C)C)cc1)O)C(=O)OC
Canonical SMILES:
COC(=O)c1nn(c2ccc(cc2)C(C)(C)C)c(=O)cc1O
InChI:
InChI=1S/C16H18N2O4/c1-16(2,3)10-5-7-11(8-6-10)18-13(20)9-12(19)14(17-18)15(21)22-4/h5-9,19H,1-4H3
InChIKey:
JSRGIZKBWYGPNW-UHFFFAOYSA-N

Cite this record

CBID:39990 http://www.chembase.cn/molecule-39990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
IUPAC Traditional name
methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
Synonyms
Methyl 1-[4-(tert-butyl)phenyl]-4-hydroxy-6-oxo-1,6-dihydro-3-pyridazinecarboxylate
MDL Number
MFCD00244214
PubChem SID
161003297
PubChem CID
54680153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54680153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5500855  H Acceptors
H Donor LogD (pH = 5.5) 2.2268257 
LogD (pH = 7.4) 0.45374104  Log P 3.2217903 
Molar Refractivity 82.309 cm3 Polarizability 31.02389 Å3
Polar Surface Area 79.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140 - 142 °C expand Show data source
140-142°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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