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58089-32-0 molecular structure
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2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid

ChemBase ID: 24686
Molecular Formular: C9H7NO3S
Molecular Mass: 209.22178
Monoisotopic Mass: 209.01466409
SMILES and InChIs

SMILES:
c1(nc2c(o1)cccc2)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1nc2c(o1)cccc2
InChI:
InChI=1S/C9H7NO3S/c11-8(12)5-14-9-10-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H,11,12)
InChIKey:
MZIJIHZQKNAQBF-UHFFFAOYSA-N

Cite this record

CBID:24686 http://www.chembase.cn/molecule-24686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid
IUPAC Traditional name
(1,3-benzoxazol-2-ylsulfanyl)acetic acid
Synonyms
(1,3-Benzoxazol-2-ylthio)acetic acid
CAS Number
58089-32-0
MDL Number
MFCD00463910
PubChem SID
160987993
PubChem CID
684352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 684352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0517035  H Acceptors
H Donor LogD (pH = 5.5) 0.33906427 
LogD (pH = 7.4) -1.3296902  Log P 1.798982 
Molar Refractivity 51.1875 cm3 Polarizability 21.11586 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158 - 160°C expand Show data source
Partition Coefficient
1.603 expand Show data source
Hydrophobicity(logP)
1.737 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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