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16179-97-8 molecular structure
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2-(carboxymethyl)pyridin-1-ium chloride

ChemBase ID: 301970
Molecular Formular: C7H8ClNO2
Molecular Mass: 173.59692
Monoisotopic Mass: 173.02435618
SMILES and InChIs

SMILES:
c1cc[nH+]c(c1)CC(=O)O.[Cl-]
Canonical SMILES:
OC(=O)Cc1cccc[nH+]1.[Cl-]
InChI:
InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-3-1-2-4-8-6;/h1-4H,5H2,(H,9,10);1H
InChIKey:
MQVISALTZUNQSK-UHFFFAOYSA-N

Cite this record

CBID:301970 http://www.chembase.cn/molecule-301970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carboxymethyl)pyridin-1-ium chloride
IUPAC Traditional name
2-(carboxymethyl)pyridin-1-ium chloride
Synonyms
2-Pyridylacetic acid hydrochloride
2-Pyridineacetic acid hydrochloride
2-吡啶基乙酸 盐酸盐
CAS Number
16179-97-8
EC Number
240-316-8
MDL Number
MFCD00012812
Beilstein Number
3696607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L04870 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.346685  H Acceptors
H Donor LogD (pH = 5.5) -0.9895137 
LogD (pH = 7.4) -2.4912267  Log P -0.23663536 
Molar Refractivity 36.3449 cm3 Polarizability 13.877202 Å3
Polar Surface Area 51.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 130°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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