1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-one hydrochloride

• ChemBase ID: 159818
• Molecular Formular: C12H17Cl3N2O
• Molecular Mass: 311.63518
• Monoisotopic Mass: 310.04064621
• SMILES: c1(c(c(cc(c1)C(=O)CNC(C)(C)C)Cl)N)Cl.Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H16Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,16H,6,15H2,1-3H3;1H
• InChIKey: VCMBTLCRANMPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone hydrochloride
• Synonyms: 4-Amino-α-(tert-butylamino)-3,5-dichloroacetophenone Hydrochloride; Keto Clenbuterol; 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanone Hydrochloride

Database IDs

• CAS Number: 37845-71-9
• PubChem SID: 162253953
• PubChem CID: 3015898

CALCULATED PROPERTIES

• Acid pKa: 16.283781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.059007406
• LogD (pH = 7.4): 1.67446
• Log P: 2.472467
• Molar Refractivity: 72.7107 cm^3
• Polarizability: 27.864689 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid