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154016-55-4 molecular structure
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(3-methyl-1,2-oxazol-5-yl)methanamine

ChemBase ID: 24553
Molecular Formular: C5H8N2O
Molecular Mass: 112.12982
Monoisotopic Mass: 112.06366289
SMILES and InChIs

SMILES:
n1oc(cc1C)CN
Canonical SMILES:
Cc1cc(on1)CN
InChI:
InChI=1S/C5H8N2O/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3
InChIKey:
JKVMPILAJBLISV-UHFFFAOYSA-N

Cite this record

CBID:24553 http://www.chembase.cn/molecule-24553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methyl-1,2-oxazol-5-yl)methanamine
IUPAC Traditional name
(3-methyl-1,2-oxazol-5-yl)methanamine
Synonyms
(3-methyl-1,2-oxazol-5-yl)methanamine
1-(3-methyl-5-isoxazolyl)methanamine
1-(3-Methylisoxazol-5-yl)methanamine
(3-methylisoxazol-5-ylmethyl)amine
(3-Methylisoxazol-5-yl)methylamine
C-(3-Methyl-isoxazol-5-yl)-methylamine
CAS Number
154016-55-4
MDL Number
MFCD06738858
PubChem SID
160987860
PubChem CID
16481072

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6760468  LogD (pH = 7.4) -0.9984169 
Log P -0.48506907  Molar Refractivity 30.4424 cm3
Polarizability 11.45233 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.658 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H8N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00041 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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