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857283-57-9 molecular structure
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methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]amine

ChemBase ID: 91174
Molecular Formular: C12H14N2O
Molecular Mass: 202.25236
Monoisotopic Mass: 202.11061308
SMILES and InChIs

SMILES:
n1c(c2ccccc2)c(c(o1)C)CNC
Canonical SMILES:
CNCc1c(C)onc1c1ccccc1
InChI:
InChI=1S/C12H14N2O/c1-9-11(8-13-2)12(14-15-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChIKey:
IEMWBRRLWLUKQI-UHFFFAOYSA-N

Cite this record

CBID:91174 http://www.chembase.cn/molecule-91174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]amine
IUPAC Traditional name
methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]amine
Synonyms
N-methyl-N-[(5-methyl-3-phenylisoxazol-4-yl)methyl]amine
N-Methyl-N-[(5-methyl-3-phenylisoxazol-4-yl)methyl]amine 97%
CAS Number
857283-57-9
MDL Number
MFCD07772789
PubChem SID
162077878
PubChem CID
7162097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7162097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.96883196  LogD (pH = 7.4) 0.38903475 
Log P 2.128777  Molar Refractivity 60.6619 cm3
Polarizability 24.269135 Å3 Polar Surface Area 38.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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