1-benzofuran-2-yl(pyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 273551
• Molecular Formular: C14H14Cl2N2O
• Molecular Mass: 297.17976
• Monoisotopic Mass: 296.04831844
• SMILES: c1(oc2c(c1)cccc2)C(c1ccncc1)N.Cl.Cl
• Canonical SMILES: NC(c1cc2c(o1)cccc2)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C14H12N2O.2ClH/c15-14(10-5-7-16-8-6-10)13-9-11-3-1-2-4-12(11)17-13;;/h1-9,14H,15H2;2*1H
• InChIKey: RBFSSKBMSWQVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-yl(pyridin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: 1-benzofuran-2-yl(pyridin-4-yl)methanamine dihydrochloride
• Synonyms: 1-benzofuran-2-yl(pyridin-4-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18785507
• PubChem SID: 164329461
• PubChem CID: 54592872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1517588
• LogD (pH = 7.4): 1.4329678
• Log P: 1.7447065
• Molar Refractivity: 65.3759 cm^3
• Polarizability: 26.813843 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.505

Product Information

• Purity: 95%