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1018126-16-3 molecular structure
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5-(propan-2-yl)-3-(pyrrolidin-2-yl)-1,2-oxazole

ChemBase ID: 37930
Molecular Formular: C10H16N2O
Molecular Mass: 180.24684
Monoisotopic Mass: 180.12626314
SMILES and InChIs

SMILES:
n1c(cc(o1)C(C)C)C1NCCC1
Canonical SMILES:
CC(c1onc(c1)C1CCCN1)C
InChI:
InChI=1S/C10H16N2O/c1-7(2)10-6-9(12-13-10)8-4-3-5-11-8/h6-8,11H,3-5H2,1-2H3
InChIKey:
AKSJGCJJRTZWNS-UHFFFAOYSA-N

Cite this record

CBID:37930 http://www.chembase.cn/molecule-37930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propan-2-yl)-3-(pyrrolidin-2-yl)-1,2-oxazole
IUPAC Traditional name
5-isopropyl-3-(pyrrolidin-2-yl)-1,2-oxazole
Synonyms
5-Isopropyl-3-pyrrolidin-2-ylisoxazole
5-isopropyl-3-(2-pyrrolidinyl)isoxazole
CAS Number
1018126-16-3
MDL Number
MFCD09701956
PubChem SID
161001237
PubChem CID
25220771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3161073  LogD (pH = 7.4) 0.20953985 
Log P 1.6824223  Molar Refractivity 51.6574 cm3
Polarizability 19.915749 Å3 Polar Surface Area 38.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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