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142221-23-6 molecular structure
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2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid

ChemBase ID: 113132
Molecular Formular: C14H11NO3S
Molecular Mass: 273.30704
Monoisotopic Mass: 273.04596422
SMILES and InChIs

SMILES:
c1(c(SCC(=O)c2ccccc2)nccc1)C(=O)O
Canonical SMILES:
O=C(c1ccccc1)CSc1ncccc1C(=O)O
InChI:
InChI=1S/C14H11NO3S/c16-12(10-5-2-1-3-6-10)9-19-13-11(14(17)18)7-4-8-15-13/h1-8H,9H2,(H,17,18)
InChIKey:
MJHMABNIGSEYKN-UHFFFAOYSA-N

Cite this record

CBID:113132 http://www.chembase.cn/molecule-113132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid
IUPAC Traditional name
2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid
Synonyms
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CAS Number
142221-23-6
MDL Number
MFCD00791575
PubChem SID
162098567
PubChem CID
2046224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2046224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.692715  H Acceptors
H Donor LogD (pH = 5.5) 0.71196014 
LogD (pH = 7.4) -0.76707995  Log P 2.413639 
Molar Refractivity 74.279 cm3 Polarizability 28.16171 Å3
Polar Surface Area 67.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.689 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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