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884325-47-7 molecular structure
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4H,6H-thieno[3,4-c][1,2]oxazol-3-amine

ChemBase ID: 118734
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
c12c(onc1CSC2)N
Canonical SMILES:
Nc1onc2c1CSC2
InChI:
InChI=1S/C5H6N2OS/c6-5-3-1-9-2-4(3)7-8-5/h1-2,6H2
InChIKey:
AJGJMXCWYPBNBJ-UHFFFAOYSA-N

Cite this record

CBID:118734 http://www.chembase.cn/molecule-118734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H,6H-thieno[3,4-c][1,2]oxazol-3-amine
IUPAC Traditional name
4H,6H-thieno[3,4-c][1,2]oxazol-3-amine
Synonyms
4H,6H-thieno[3,4-c]isoxazol-3-amine
4,6-dihydrothieno[3,4-c]isoxazol-3-amine
CAS Number
884325-47-7
MDL Number
MFCD07364420
PubChem SID
162102790
PubChem CID
9079023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9079023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.297823  H Acceptors
H Donor LogD (pH = 5.5) -0.009462096 
LogD (pH = 7.4) -0.009449755  Log P -0.009449593 
Molar Refractivity 37.1292 cm3 Polarizability 13.511203 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.393 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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