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5744-56-9 molecular structure
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1,3-dimethyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 57650
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)C(=O)O)C
Canonical SMILES:
Cn1nc(cc1C(=O)O)C
InChI:
InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)
InChIKey:
QRWZFUBHOQWUGH-UHFFFAOYSA-N

Cite this record

CBID:57650 http://www.chembase.cn/molecule-57650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
2,5-dimethylpyrazole-3-carboxylic acid
Synonyms
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
2,5-Dimethyl-2H-pyrazole-3-carboxylic acid
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
1,3-二甲基-1H-吡唑-5-甲酸
CAS Number
5744-56-9
MDL Number
MFCD00159636
MFCD01631987
PubChem SID
162062413
PubChem CID
587721

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.324604  H Acceptors
H Donor LogD (pH = 5.5) -2.092035 
LogD (pH = 7.4) -3.320203  Log P -0.07457805 
Molar Refractivity 46.6866 cm3 Polarizability 13.077147 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
208-213 °C expand Show data source
209 - 211°C expand Show data source
211-214°C expand Show data source
Partition Coefficient
-0.183 expand Show data source
Hydrophobicity(logP)
0.633 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 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
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 722340 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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