1-(1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one hydrochloride

• ChemBase ID: 246226
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: c1(oc2c(c1)cccc2)C(=O)CCN(C)C.Cl
• Canonical SMILES: CN(CCC(=O)c1cc2c(o1)cccc2)C.Cl
• InChI: InChI=1S/C13H15NO2.ClH/c1-14(2)8-7-11(15)13-9-10-5-3-4-6-12(10)16-13;/h3-6,9H,7-8H2,1-2H3;1H
• InChIKey: POCWIYLJOYJXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one hydrochloride
• Synonyms: 1-(1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00438735
• PubChem SID: 164302136
• PubChem CID: 20275207

CALCULATED PROPERTIES

• Acid pKa: 13.857005
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7729017
• LogD (pH = 7.4): 0.9957036
• Log P: 1.7385291
• Molar Refractivity: 63.3078 cm^3
• Polarizability: 25.522148 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%