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27372-38-9 molecular structure
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6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

ChemBase ID: 13158
Molecular Formular: C5H6N2O3
Molecular Mass: 142.11274
Monoisotopic Mass: 142.03784206
SMILES and InChIs

SMILES:
N1N=C(CCC1=O)C(=O)O
Canonical SMILES:
O=C1CCC(=NN1)C(=O)O
InChI:
InChI=1S/C5H6N2O3/c8-4-2-1-3(5(9)10)6-7-4/h1-2H2,(H,7,8)(H,9,10)
InChIKey:
VUADWGRLHPTYPI-UHFFFAOYSA-N

Cite this record

CBID:13158 http://www.chembase.cn/molecule-13158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
IUPAC Traditional name
6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid
Synonyms
6-Oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
1,4,5,6-Tetrahydro-6-oxopyridazine-3-carboxylic acid
6-Oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
6-Oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid
6-氧-1,4,5,6-四氢哌嗪-3-甲酸
CAS Number
27372-38-9
MDL Number
MFCD00052030
PubChem SID
160976465
PubChem CID
99621

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.842426  H Acceptors
H Donor LogD (pH = 5.5) -3.0665028 
LogD (pH = 7.4) -3.953287  Log P -0.46270543 
Molar Refractivity 31.1623 cm3 Polarizability 11.872022 Å3
Polar Surface Area 78.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196-198°C expand Show data source
199 - 201°C expand Show data source
Hydrophobicity(logP)
-0.717 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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