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56187-37-2 molecular structure
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2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid

ChemBase ID: 75308
Molecular Formular: C7H5Cl2NO3
Molecular Mass: 222.0255
Monoisotopic Mass: 220.96464839
SMILES and InChIs

SMILES:
n1(cc(Cl)c(=O)c(c1)Cl)CC(=O)O
Canonical SMILES:
OC(=O)Cn1cc(Cl)c(=O)c(c1)Cl
InChI:
InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
InChIKey:
MFMXEEQESUEMSB-UHFFFAOYSA-N

Cite this record

CBID:75308 http://www.chembase.cn/molecule-75308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid
IUPAC Traditional name
(3,5-dichloro-4-oxopyridin-1-yl)acetic acid
Synonyms
3,5-Dichloropyridin-4-one-1-acetic acid
3,5-DICHLORO-4-AMINOBENZOIC ACID
3,5-Dichloro-4-pyridone-N-acetic acid
3,5-Dichloro-4-oxo-1(4H)-pyridineacetic acid
3,5-Dichloro-4-pyridone-1-acetic acid
2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetic acid
3,5-二氯-4-吡啶酮-1-乙酸
CAS Number
56187-37-2
EC Number
260-040-1
MDL Number
MFCD02180547
PubChem SID
162040226
PubChem CID
92052

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3712528  H Acceptors
H Donor LogD (pH = 5.5) -0.6586832 
LogD (pH = 7.4) -1.9536499  Log P 1.4563541 
Molar Refractivity 48.5783 cm3 Polarizability 18.109842 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white powder expand Show data source
Melting Point
239-241°C 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 expand Show data source
TSCA Listed
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
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223286 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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