1-benzofuran-2-yl(pyridin-3-yl)methanamine dihydrochloride

• ChemBase ID: 272030
• Molecular Formular: C14H14Cl2N2O
• Molecular Mass: 297.17976
• Monoisotopic Mass: 296.04831844
• SMILES: c1(oc2c(c1)cccc2)C(c1cnccc1)N.Cl.Cl
• Canonical SMILES: NC(c1cc2c(o1)cccc2)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C14H12N2O.2ClH/c15-14(11-5-3-7-16-9-11)13-8-10-4-1-2-6-12(10)17-13;;/h1-9,14H,15H2;2*1H
• InChIKey: OUKXGAAMJOMUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-yl(pyridin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: 1-benzofuran-2-yl(pyridin-3-yl)methanamine dihydrochloride
• Synonyms: 1-benzofuran-2-yl(pyridin-3-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18089486
• PubChem SID: 164327940
• PubChem CID: 50988397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06255126
• LogD (pH = 7.4): 1.47966
• Log P: 1.7447065
• Molar Refractivity: 65.3759 cm^3
• Polarizability: 26.814163 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.505

Product Information

• Purity: 95%