1-(4-amino-3,5-dichlorophenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-one

• ChemBase ID: 159819
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: c1(c(c(cc(c1)C(=O)CNC(C)(C)C)Cl)N)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C
• InChI: InChI=1S/C12H16Cl2N2O/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
• InChIKey: QWIQLKPBFDBNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanone
• Synonyms: 4-Amino-α-d9-tert-butylamino-3,5-dichloroacetophenone; Keto Clenbuterol-d9; 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butyl-d9-amino-ethanone

Database IDs

• CAS Number: 129138-59-6
• PubChem SID: 162253954
• PubChem CID: 10660679

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

• Solubility: Chloroform; DMSO
• Apperance: Off-White Solid
• Melting Point: 143-147°C