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325704-15-2 molecular structure
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2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid

ChemBase ID: 41898
Molecular Formular: C8H7NO4S
Molecular Mass: 213.21048
Monoisotopic Mass: 213.00957871
SMILES and InChIs

SMILES:
c1(c(SCC(=O)O)nccc1)C(=O)O
Canonical SMILES:
OC(=O)CSc1ncccc1C(=O)O
InChI:
InChI=1S/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey:
LWYLTYOUJNZLKD-UHFFFAOYSA-N

Cite this record

CBID:41898 http://www.chembase.cn/molecule-41898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid
IUPAC Traditional name
2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid
Synonyms
2-[(Carboxymethyl)sulfanyl]nicotinic acid
2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic acid
CAS Number
325704-15-2
MDL Number
MFCD02250402
PubChem SID
162046661
PubChem CID
736251

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736251 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9150112  H Acceptors
H Donor LogD (pH = 5.5) -3.5346117 
LogD (pH = 7.4) -5.99814  Log P 0.4652834 
Molar Refractivity 50.4619 cm3 Polarizability 19.16575 Å3
Polar Surface Area 87.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216 - 218 °C expand Show data source
216-218°C expand Show data source
Hydrophobicity(logP)
0.428 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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