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253315-22-9 molecular structure
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6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid

ChemBase ID: 30504
Molecular Formular: C9H7N3O2
Molecular Mass: 189.17078
Monoisotopic Mass: 189.05382648
SMILES and InChIs

SMILES:
n1(c2ncc(C(=O)O)cc2)nccc1
Canonical SMILES:
OC(=O)c1ccc(nc1)n1cccn1
InChI:
InChI=1S/C9H7N3O2/c13-9(14)7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H,(H,13,14)
InChIKey:
QWFKXYLAKWFQLF-UHFFFAOYSA-N

Cite this record

CBID:30504 http://www.chembase.cn/molecule-30504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(pyrazol-1-yl)pyridine-3-carboxylic acid
Synonyms
6-(1H-Pyrazol-1-yl)pyridine-3-carboxylic acid
6-(1H-Pyrazol-1-yl)nicotinic acid
6-(1H-Pyrazol-1-yl)nicotinic acid
CAS Number
253315-22-9
MDL Number
MFCD00140749
PubChem SID
160993811
PubChem CID
2763614

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.802491  H Acceptors
H Donor LogD (pH = 5.5) -0.6086144 
LogD (pH = 7.4) -2.1688583  Log P 1.0934323 
Molar Refractivity 49.8325 cm3 Polarizability 18.217758 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
267 - 269°C expand Show data source
272 - 274 °C expand Show data source
272-274°C expand Show data source
Hydrophobicity(logP)
1.582 expand Show data source
Storage Warning
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
26-37-60 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
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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