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MFCD19665292 molecular structure
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[3-(pentan-3-yl)-1,2-oxazol-5-yl]methanamine

ChemBase ID: 280209
Molecular Formular: C9H16N2O
Molecular Mass: 168.23614
Monoisotopic Mass: 168.12626314
SMILES and InChIs

SMILES:
n1c(cc(o1)CN)C(CC)CC
Canonical SMILES:
CCC(c1noc(c1)CN)CC
InChI:
InChI=1S/C9H16N2O/c1-3-7(4-2)9-5-8(6-10)12-11-9/h5,7H,3-4,6,10H2,1-2H3
InChIKey:
PXAXBKKGHJIYHW-UHFFFAOYSA-N

Cite this record

CBID:280209 http://www.chembase.cn/molecule-280209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(pentan-3-yl)-1,2-oxazol-5-yl]methanamine
IUPAC Traditional name
[3-(pentan-3-yl)-1,2-oxazol-5-yl]methanamine
Synonyms
[3-(pentan-3-yl)-1,2-oxazol-5-yl]methanamine
MDL Number
MFCD19665292
PubChem SID
180665740
PubChem CID
54595351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87299 external link Add to cart Please log in.
Data Source Data ID
PubChem 54595351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.53763014  LogD (pH = 7.4) 1.1389041 
Log P 1.6475904  Molar Refractivity 48.8458 cm3
Polarizability 18.799992 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.328 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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