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893639-11-7 molecular structure
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[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanamine

ChemBase ID: 58598
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
c1(cc(no1)CN)c1ccc(cc1)C
Canonical SMILES:
NCc1noc(c1)c1ccc(cc1)C
InChI:
InChI=1S/C11H12N2O/c1-8-2-4-9(5-3-8)11-6-10(7-12)13-14-11/h2-6H,7,12H2,1H3
InChIKey:
XUZAZIRLRAUPST-UHFFFAOYSA-N

Cite this record

CBID:58598 http://www.chembase.cn/molecule-58598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanamine
IUPAC Traditional name
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanamine
Synonyms
{[5-(4-Methylphenyl)isoxazol-3-yl]methyl}amine
1-[5-(4-methylphenyl)-3-isoxazolyl]methanamine
{[5-(4-Methylphenyl)isoxazol-3-yl]methyl}amine hydrochloride
CAS Number
893639-11-7
MDL Number
MFCD11519410
MFCD08701266
PubChem SID
162063361
PubChem CID
23006266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23006266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8393322  LogD (pH = 7.4) 0.8483551 
Log P 1.6256794  Molar Refractivity 55.5061 cm3
Polarizability 22.425817 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)
Partition Coefficient
1.889 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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