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63001-30-9 molecular structure
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methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate

ChemBase ID: 88304
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
[nH]1nc(C(=O)OC)ccc1=O
Canonical SMILES:
COC(=O)c1ccc(=O)[nH]n1
InChI:
InChI=1S/C6H6N2O3/c1-11-6(10)4-2-3-5(9)8-7-4/h2-3H,1H3,(H,8,9)
InChIKey:
REYKVZJYIFOXTI-UHFFFAOYSA-N

Cite this record

CBID:88304 http://www.chembase.cn/molecule-88304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate
IUPAC Traditional name
methyl 6-oxo-1H-pyridazine-3-carboxylate
Synonyms
methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate
1,6-Dihydro-3-(methoxycarbonyl)-6-oxopyridazine
Methyl 1,6-dihydro-6-oxopyridazine-3-carboxylate
CAS Number
63001-30-9
MDL Number
MFCD08166726
MFCD17015975
PubChem SID
162075279
PubChem CID
9124994

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.856873  H Acceptors
H Donor LogD (pH = 5.5) 0.041907 
LogD (pH = 7.4) 0.040582754  Log P 0.041923918 
Molar Refractivity 37.0014 cm3 Polarizability 13.648824 Å3
Polar Surface Area 67.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188 - 190°C expand Show data source
189-191°C expand Show data source
Partition Coefficient
0.023 expand Show data source
Hydrophobicity(logP)
-1.26 expand Show data source
Storage Warning
Irritant 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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