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1060816-04-7 molecular structure
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2-cyclopropyl-1,3-oxazole-4-carboxylic acid

ChemBase ID: 33540
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1(nc(oc1)C1CC1)C(=O)O
Canonical SMILES:
OC(=O)c1coc(n1)C1CC1
InChI:
InChI=1S/C7H7NO3/c9-7(10)5-3-11-6(8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey:
BDAWHHUYCSZZAG-UHFFFAOYSA-N

Cite this record

CBID:33540 http://www.chembase.cn/molecule-33540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopropyl-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
2-cyclopropyl-1,3-oxazole-4-carboxylic acid
Synonyms
2-Cyclopropyl-1,3-oxazole-4-carboxylic acid
CAS Number
1060816-04-7
MDL Number
MFCD12026856
PubChem SID
160996847
PubChem CID
25219273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9335978  H Acceptors
H Donor LogD (pH = 5.5) -0.7119016 
LogD (pH = 7.4) -2.3344805  Log P 0.86143136 
Molar Refractivity 35.4915 cm3 Polarizability 13.509729 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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