1-(4-bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol

• ChemBase ID: 163012
• Molecular Formular: C16H19BrN2O
• Molecular Mass: 335.23886
• Monoisotopic Mass: 334.06807524
• SMILES: c1(ccc(cc1)C(c1cccnc1)(O)CCN(C)C)Br
• Canonical SMILES: CN(CCC(c1cccnc1)(c1ccc(cc1)Br)O)C
• InChI: InChI=1S/C16H19BrN2O/c1-19(2)11-9-16(20,14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-8,10,12,20H,9,11H2,1-2H3
• InChIKey: YAYXSVOPNBARLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol
• IUPAC Traditional name: 1-(4-bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol
• Synonyms: α-(4-Bromophenyl)-α-[2-(dimethylamino)ethyl]-3-pyridinemethanol

Database IDs

• CAS Number: 41910-98-9
• PubChem SID: 162257147
• PubChem CID: 12914022

CALCULATED PROPERTIES

• Acid pKa: 13.130026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7606091
• LogD (pH = 7.4): 0.92994905
• Log P: 2.4048698
• Molar Refractivity: 85.5977 cm^3
• Polarizability: 33.053352 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B686485

Intermediate for the preparation of Zimeldine.