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21547-71-7 molecular structure
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2-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid

ChemBase ID: 11530
Molecular Formular: C11H12N2O2S
Molecular Mass: 236.29018
Monoisotopic Mass: 236.06194863
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)SC(C(=O)O)CC
Canonical SMILES:
CCC(C(=O)O)Sc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C11H12N2O2S/c1-2-9(10(14)15)16-11-12-7-5-3-4-6-8(7)13-11/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKey:
PUNPYITWFHQFFX-UHFFFAOYSA-N

Cite this record

CBID:11530 http://www.chembase.cn/molecule-11530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid
IUPAC Traditional name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid
Synonyms
2-(1H-Benzoimidazol-2-ylsulfanyl)-butyric acid
CAS Number
21547-71-7
MDL Number
MFCD03110442
PubChem SID
160974837
PubChem CID
2772531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2772531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.1941786  Molar Refractivity 62.4508 cm3
Polarizability 25.58546 Å3 Polar Surface Area 65.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.7655344  H Acceptors
H Donor LogD (pH = 5.5) 1.391359 
LogD (pH = 7.4) -0.27149647 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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