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15386-52-4 molecular structure
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4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol

ChemBase ID: 11150
Molecular Formular: C9H8N2O2S
Molecular Mass: 208.23702
Monoisotopic Mass: 208.03064851
SMILES and InChIs

SMILES:
n1c(csc1N)c1cc(c(cc1)O)O
Canonical SMILES:
Nc1scc(n1)c1ccc(c(c1)O)O
InChI:
InChI=1S/C9H8N2O2S/c10-9-11-6(4-14-9)5-1-2-7(12)8(13)3-5/h1-4,12-13H,(H2,10,11)
InChIKey:
BXERITWATISKIF-UHFFFAOYSA-N

Cite this record

CBID:11150 http://www.chembase.cn/molecule-11150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol
IUPAC Traditional name
4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol
Synonyms
4-(2-Amino-thiazol-4-yl)-benzene-1,2-diol
4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol
CAS Number
15386-52-4
MDL Number
MFCD00296918
PubChem SID
160974457
PubChem CID
762762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 762762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.868716  H Acceptors
H Donor LogD (pH = 5.5) 1.8977114 
LogD (pH = 7.4) 1.8986881  Log P 1.9133077 
Molar Refractivity 54.1661 cm3 Polarizability 21.39312 Å3
Polar Surface Area 79.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.474 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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