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60875-16-3 molecular structure
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4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

ChemBase ID: 62590
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
N1(C(=O)CC(=N1)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)N1N=C(CC1=O)C
InChI:
InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey:
CUGBBQWDGCXWNB-UHFFFAOYSA-N

Cite this record

CBID:62590 http://www.chembase.cn/molecule-62590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
IUPAC Traditional name
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
Synonyms
4-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
1-(4-羧基苯基)-3-甲基-5-吡唑酮
CAS Number
60875-16-3
EC Number
262-509-6
MDL Number
MFCD00003135
PubChem SID
162028329
24851835
PubChem CID
109029

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9941194  H Acceptors
H Donor LogD (pH = 5.5) -0.33084512 
LogD (pH = 7.4) -1.9781502  Log P 1.1842835 
Molar Refractivity 56.7487 cm3 Polarizability 21.259817 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
284 - 286°C expand Show data source
285 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
1.073 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C11H10N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 197556 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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