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944907-13-5 molecular structure
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5-(propan-2-yl)-1,3,4-oxadiazole-2-carboxylic acid

ChemBase ID: 802860
Molecular Formular: C6H8N2O3
Molecular Mass: 156.13932
Monoisotopic Mass: 156.05349213
SMILES and InChIs

SMILES:
o1c(nnc1C(C)C)C(=O)O
Canonical SMILES:
CC(c1nnc(o1)C(=O)O)C
InChI:
InChI=1S/C6H8N2O3/c1-3(2)4-7-8-5(11-4)6(9)10/h3H,1-2H3,(H,9,10)
InChIKey:
FNVVCBJRDHVXOL-UHFFFAOYSA-N

Cite this record

CBID:802860 http://www.chembase.cn/molecule-802860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propan-2-yl)-1,3,4-oxadiazole-2-carboxylic acid
IUPAC Traditional name
5-isopropyl-1,3,4-oxadiazole-2-carboxylic acid
Synonyms
5-ISOPROPYL-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID
CAS Number
944907-13-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19449 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19449 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5932984  H Acceptors
H Donor LogD (pH = 5.5) -2.4580016 
LogD (pH = 7.4) -3.1507223  Log P 0.3564002 
Molar Refractivity 37.3591 cm3 Polarizability 13.425934 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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