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1346599-55-0 molecular structure
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1-(2-fluorophenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

ChemBase ID: 169117
Molecular Formular: C10H13ClFNO
Molecular Mass: 217.6677232
Monoisotopic Mass: 217.06696994
SMILES and InChIs

SMILES:
c1cccc(c1F)C(=O)C(NC)C.Cl
Canonical SMILES:
CNC(C(=O)c1ccccc1F)C.Cl
InChI:
InChI=1S/C10H12FNO.ClH/c1-7(12-2)10(13)8-5-3-4-6-9(8)11;/h3-7,12H,1-2H3;1H
InChIKey:
VQPJZZKUYWXXOY-UHFFFAOYSA-N

Cite this record

CBID:169117 http://www.chembase.cn/molecule-169117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride
IUPAC Traditional name
1-(2-fluorophenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride
Synonyms
1-(2-Fluorophenyl)-2-[(methyl-d3)amino]-1-propanone Hydrochloride
2-Fluoroephedrone-d3 Hydrochloride
CAS Number
1346599-55-0
PubChem SID
162263249
PubChem CID
71316822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F591572 external link Add to cart
PubChem 71316822 external link
Data Source Data ID Price
TRC
F591572 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.706255  H Acceptors
H Donor LogD (pH = 5.5) -0.508354 
LogD (pH = 7.4) 1.2026979  Log P 1.75081 
Molar Refractivity 49.3054 cm3 Polarizability 18.930582 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F591572 external link
A labelled ortho isomer of Fluoromethcathinone (F591580), a new substance of abuse.

REFERENCES

REFERENCES

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  • • Cozzi, N., et al.: Eur. J.Pharmacol., 381, 63 (1999)
  • • Osorio-Olivares, M., et al.: Bioorg. Med. Chem., 12, 4055 (1999)
  • • Westphal, F., et al.: Forensic Sci. Int., 169, 32 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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