3-{imidazo[1,2-a]pyridin-2-ylmethoxy}aniline dihydrochloride

• ChemBase ID: 268640
• Molecular Formular: C14H15Cl2N3O
• Molecular Mass: 312.1944
• Monoisotopic Mass: 311.05921748
• SMILES: n1c2n(cc1COc1cc(N)ccc1)cccc2.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)OCc1nc2n(c1)cccc2.Cl.Cl
• InChI: InChI=1S/C14H13N3O.2ClH/c15-11-4-3-5-13(8-11)18-10-12-9-17-7-2-1-6-14(17)16-12;;/h1-9H,10,15H2;2*1H
• InChIKey: PQXBHFJTKDYAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-ylmethoxy}aniline dihydrochloride
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-ylmethoxy}aniline dihydrochloride
• Synonyms: 3-{imidazo[1,2-a]pyridin-2-ylmethoxy}aniline dihydrochloride

Database IDs

• MDL Number: MFCD17976981
• PubChem SID: 164324550
• PubChem CID: 50988402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1901022
• LogD (pH = 7.4): 1.5708859
• Log P: 1.5788972
• Molar Refractivity: 71.1904 cm^3
• Polarizability: 26.534843 Å^3
• Polar Surface Area: 52.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%