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131052-47-6 molecular structure
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(dimethyl-1,2-oxazol-4-yl)methanamine hydrochloride

ChemBase ID: 33068
Molecular Formular: C6H11ClN2O
Molecular Mass: 162.61734
Monoisotopic Mass: 162.05599066
SMILES and InChIs

SMILES:
c1(c(onc1C)C)CN.Cl
Canonical SMILES:
NCc1c(C)noc1C.Cl
InChI:
InChI=1S/C6H10N2O.ClH/c1-4-6(3-7)5(2)9-8-4;/h3,7H2,1-2H3;1H
InChIKey:
WDDUIFIYJWSIOY-UHFFFAOYSA-N

Cite this record

CBID:33068 http://www.chembase.cn/molecule-33068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(dimethyl-1,2-oxazol-4-yl)methanamine hydrochloride
IUPAC Traditional name
(dimethyl-1,2-oxazol-4-yl)methanamine hydrochloride
Synonyms
1-(3,5-Dimethylisoxazol-4-yl)methanamine hydrochloride
(3,5-Dimethylisoxazol-4-yl)methylamine hydrochloride
(3,5-dimethylisoxazol-4-yl)methanamine hydrochloride
CAS Number
131052-47-6
MDL Number
MFCD11655667
PubChem SID
160996375
PubChem CID
45782704

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9137564  LogD (pH = 7.4) -1.3206989 
Log P -0.20550886  Molar Refractivity 35.7146 cm3
Polarizability 13.209991 Å3 Polar Surface Area 52.05 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
Download expand Show data source
TSCA Listed
false expand Show data source
Salt Data
HCl expand Show data source
Empirical Formula (Hill Notation)
C6H11ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01039 external link
Analysis Note
may contain up to 1.5 eq HCl
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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