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42607-21-6 molecular structure
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2-phenyl-1,3-thiazolidine-4-carboxylic acid

ChemBase ID: 11053
Molecular Formular: C10H11NO2S
Molecular Mass: 209.26484
Monoisotopic Mass: 209.0510496
SMILES and InChIs

SMILES:
N1C(C(=O)O)CSC1c1ccccc1
Canonical SMILES:
OC(=O)C1CSC(N1)c1ccccc1
InChI:
InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)
InChIKey:
AZDYQBFYMBALBY-UHFFFAOYSA-N

Cite this record

CBID:11053 http://www.chembase.cn/molecule-11053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1,3-thiazolidine-4-carboxylic acid
IUPAC Traditional name
2-phenyl-1,3-thiazolidine-4-carboxylic acid
Synonyms
2-Phenyl-1,3-thiazolane-4-carboxylic acid
2-phenyl-1,3-thiazolidine-4-carboxylic acid
CAS Number
42607-21-6
38984-58-6
MDL Number
MFCD00170683
PubChem SID
160974360
PubChem CID
39237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 39237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9001753  H Acceptors
H Donor LogD (pH = 5.5) -0.5348218 
LogD (pH = 7.4) -1.0541766  Log P -0.52645415 
Molar Refractivity 55.2714 cm3 Polarizability 22.069977 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151°C expand Show data source
178 - 179 °C expand Show data source
Hydrophobicity(logP)
-0.385 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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