1-{5-amino-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}ethan-1-one

• ChemBase ID: 159872
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: c1c(cc(c(c1)OCC(CNC(C)(C)C)O)C(=O)C)N
• Canonical SMILES: OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-10(18)13-7-11(16)5-6-14(13)20-9-12(19)8-17-15(2,3)4/h5-7,12,17,19H,8-9,16H2,1-4H3
• InChIKey: NDSFAFIRRXLJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-amino-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{5-amino-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}ethanone
• Synonyms: 1-[5-Amino-2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]ethanone; 5-Amino-2-(3-(tert-butylamino)-2-hydroxypropoxy)acetophenone

Database IDs

• CAS Number: 56980-94-0
• PubChem SID: 162254007
• PubChem CID: 148785

CALCULATED PROPERTIES

• Acid pKa: 14.075632
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6067328
• LogD (pH = 7.4): -1.6160626
• Log P: 0.6035174
• Molar Refractivity: 80.1169 cm^3
• Polarizability: 30.91776 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow-Brown Solid

DETAILS

Toronto Research Chemicals - A602100

Celiprolol intermediate.