2-amino-1-(3-chlorophenyl)propan-1-one

• ChemBase ID: 164165
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1(C(=O)C(N)C)cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C(N)C
• InChI: InChI=1S/C9H10ClNO/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-6H,11H2,1H3
• InChIKey: RDWWHMAISJGIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-chlorophenyl)propan-1-one
• IUPAC Traditional name: 2-amino-1-(3-chlorophenyl)propan-1-one
• Synonyms: 2-Amino-1-(3-chlorophenyl)-1-Propanone; 3-Chloro Cathinone

Database IDs

• CAS Number: 119802-69-6
• PubChem SID: 162258300
• PubChem CID: 22031823

CALCULATED PROPERTIES

• Acid pKa: 18.498783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21093296
• LogD (pH = 7.4): 1.4107755
• Log P: 1.7795724
• Molar Refractivity: 49.1192 cm^3
• Polarizability: 19.29456 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365160

A metabolite of Bupropion (B689625).

REFERENCES

• Milena, P., et al.: