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1336911-98-8 molecular structure
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2-(methylamino)-1-(4-methylphenyl)butan-1-one hydrochloride

ChemBase ID: 173409
Molecular Formular: C12H18ClNO
Molecular Mass: 227.73042
Monoisotopic Mass: 227.10769188
SMILES and InChIs

SMILES:
Cl.c1c(ccc(c1)C(=O)C(CC)NC)C
Canonical SMILES:
CCC(C(=O)c1ccc(cc1)C)NC.Cl
InChI:
InChI=1S/C12H17NO.ClH/c1-4-11(13-3)12(14)10-7-5-9(2)6-8-10;/h5-8,11,13H,4H2,1-3H3;1H
InChIKey:
CNSOPRIVFKVRDH-UHFFFAOYSA-N

Cite this record

CBID:173409 http://www.chembase.cn/molecule-173409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylamino)-1-(4-methylphenyl)butan-1-one hydrochloride
IUPAC Traditional name
2-(methylamino)-1-(4-methylphenyl)butan-1-one hydrochloride
Synonyms
2-(Methylamino)-1-(4-methylphenyl)-1-butanone Hydrochloride
4-Methyl Buphedrone Hydrochloride
CAS Number
1336911-98-8
PubChem SID
164229319
PubChem CID
71750236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M294315 external link Add to cart
PubChem 71750236 external link
Data Source Data ID Price
TRC
M294315 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.289274  H Acceptors
H Donor LogD (pH = 5.5) 0.052915126 
LogD (pH = 7.4) 1.7818694  Log P 2.644052 
Molar Refractivity 58.6542 cm3 Polarizability 22.89728 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
229-232°C (dec.) expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294315 external link
4-Methylbuphedrone is a 4’-methylated cathinone analogue of Buphedrone (B689600).

REFERENCES

REFERENCES

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  • • Nycz, J.E. et al.: J. Mol. Struct., 1002, 10 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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