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944906-38-1 molecular structure
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3-(propan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid

ChemBase ID: 804516
Molecular Formular: C6H8N2O3
Molecular Mass: 156.13932
Monoisotopic Mass: 156.05349213
SMILES and InChIs

SMILES:
o1nc(nc1C(=O)O)C(C)C
Canonical SMILES:
CC(c1noc(n1)C(=O)O)C
InChI:
InChI=1S/C6H8N2O3/c1-3(2)4-7-5(6(9)10)11-8-4/h3H,1-2H3,(H,9,10)
InChIKey:
LDDBLQIMSDKHAQ-UHFFFAOYSA-N

Cite this record

CBID:804516 http://www.chembase.cn/molecule-804516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(propan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
IUPAC Traditional name
3-isopropyl-1,2,4-oxadiazole-5-carboxylic acid
Synonyms
3-ISOPROPYL-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID
CAS Number
944906-38-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21540 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21540 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5265481  H Acceptors
H Donor LogD (pH = 5.5) -1.4222957 
LogD (pH = 7.4) -2.1111143  Log P 1.4577593 
Molar Refractivity 37.2333 cm3 Polarizability 13.426177 Å3
Polar Surface Area 76.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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