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

• ChemBase ID: 175204
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: c1c(cc(c(c1)OCC(CNC(C)(C)C)O)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: OC(COc1ccc(cc1C(=O)C)[N+](=O)[O-])CNC(C)(C)C
• InChI: InChI=1S/C15H22N2O5/c1-10(18)13-7-11(17(20)21)5-6-14(13)22-9-12(19)8-16-15(2,3)4/h5-7,12,16,19H,8-9H2,1-4H3
• InChIKey: UTFMIXVPSUKJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 329722-32-9
• PubChem SID: 164231114
• PubChem CID: 15496331

CALCULATED PROPERTIES

• Acid pKa: 14.056595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8201042
• LogD (pH = 7.4): -0.84692484
• Log P: 1.3724276
• Molar Refractivity: 82.7412 cm^3
• Polarizability: 31.683228 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light-Brown Oil

DETAILS

Toronto Research Chemicals - N493730

Celiprolol intermediate.