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530-54-1 molecular structure
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1-(4-methoxyphenyl)-2-(methylamino)propan-1-one

ChemBase ID: 796601
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
C(=O)(C(C)NC)c1ccc(cc1)OC
Canonical SMILES:
CNC(C(=O)c1ccc(cc1)OC)C
InChI:
InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3
InChIKey:
MQUIHBQDYYAEMH-UHFFFAOYSA-N

Cite this record

CBID:796601 http://www.chembase.cn/molecule-796601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
IUPAC Traditional name
methedrone
Synonyms
1-(4-Methoxyphenyl)-2-(MethylaMino)propan-1-one
CAS Number
530-54-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3562 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3562 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.69669  H Acceptors
H Donor LogD (pH = 5.5) -0.99028873 
LogD (pH = 7.4) 0.74303436  Log P 1.4504368 
Molar Refractivity 55.5522 cm3 Polarizability 21.787 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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