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1018605-16-7 molecular structure
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[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine

ChemBase ID: 117914
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
c1(cc(no1)CN)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)c1onc(c1)CN
InChI:
InChI=1S/C11H12N2O2/c1-14-10-4-2-3-8(5-10)11-6-9(7-12)13-15-11/h2-6H,7,12H2,1H3
InChIKey:
KLGTYFNPHMEIJY-UHFFFAOYSA-N

Cite this record

CBID:117914 http://www.chembase.cn/molecule-117914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
IUPAC Traditional name
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
Synonyms
1-[5-(3-methoxyphenyl)-3-isoxazolyl]methanamine
{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}amine hydrocloride
CAS Number
1018605-16-7
MDL Number
MFCD16039340
MFCD10036107
PubChem SID
162089422
PubChem CID
28808413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28808413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5079308  LogD (pH = 7.4) 0.18009903 
Log P 0.95458674  Molar Refractivity 56.9281 cm3
Polarizability 23.153097 Å3 Polar Surface Area 61.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.584 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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