2-(ethylamino)-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 145477
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: CCNC(C)C(=O)c1ccccc1.Cl
• Canonical SMILES: CCNC(C(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-3-12-9(2)11(13)10-7-5-4-6-8-10;/h4-9,12H,3H2,1-2H3;1H
• InChIKey: XCVDYVFUJZVVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: ethcathinone hydrochloride
• Synonyms: 2-(Ethylamino)propiophenone hydrochloride; 2-(Ethylamino)-1-phenyl-1-propanone Hydrochloride; RMI 8201A; Ethcathinone Hydrochloride; 2-(Ethylamino)propiophenone Hydrochloride; 2-(乙胺基)苯丙酮 盐酸盐

Database IDs

• CAS Number: 51553-17-4
• MDL Number: MFCD00012214
• PubChem SID: 162239682; 24858842
• PubChem CID: 458518

CALCULATED PROPERTIES

• Acid pKa: 18.487907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55191576
• LogD (pH = 7.4): 1.1820743
• Log P: 1.9649161
• Molar Refractivity: 53.8376 cm^3
• Polarizability: 21.131075 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 187-189°C; 195-198 °C(lit.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5COCH(CH3)NHC2H5·HCl

DETAILS

Sigma Aldrich - 311162

Packaging
1 g in glass bottle

Toronto Research Chemicals - E899200

Ethcathinone is a metabolite of Diethylpropion. It is a cathinone derivative that produces amphetamine-like stimulus effects

REFERENCES

• Mikhailova, D., et al.: J. Pharm. Pharmacol., 26, 711 (1974)
• Packdibamrung, K., et al.: Biosci. Biotechnol. Biochem., 57(1974)
• 1969 (1974)