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10351-19-6 molecular structure
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2-(pyridin-4-ylsulfanyl)acetic acid

ChemBase ID: 78336
Molecular Formular: C7H7NO2S
Molecular Mass: 169.20098
Monoisotopic Mass: 169.01974947
SMILES and InChIs

SMILES:
OC(=O)CSc1ccncc1
Canonical SMILES:
OC(=O)CSc1ccncc1
InChI:
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
InChIKey:
PGUPJAPHYIEKLT-UHFFFAOYSA-N

Cite this record

CBID:78336 http://www.chembase.cn/molecule-78336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-ylsulfanyl)acetic acid
IUPAC Traditional name
(pyridin-4-ylsulfanyl)acetic acid
Synonyms
(4-Pyridylthio)acetic acid
4-Pyridinylsulfanylacetic Acid
4-Pyridinylthioacetic Acid
4-Pyridylmercaptoacetic Acid
4-Pyridylthioacetic Acid
4-[(Carboxymethyl)thio]pyridine
4-Pyridylthioacetic Acid
[(Pyridin-4-yl)sulphanyl]acetic acid
[(Pyridin-4-yl)thio]acetic acid 98%
(4-吡啶基硫代)乙酸
(4-吡啶基硫)乙酸
CAS Number
10351-19-6
EC Number
233-765-6
MDL Number
MFCD00006424
Beilstein Number
129738
PubChem SID
24851041
162043105
PubChem CID
82574

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3121881  H Acceptors
H Donor LogD (pH = 5.5) -1.0778702 
LogD (pH = 7.4) -2.6047332  Log P -0.5463336 
Molar Refractivity 42.8922 cm3 Polarizability 16.697598 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>260°C (dec.) expand Show data source
251-255 °C (dec.)(lit.) expand Show data source
251-260(dec.)°C expand Show data source
ca 260°C dec. expand Show data source
Storage Condition
Refrigerator 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H7NO2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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