1-[(4-methoxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyridin-1-ium chloride

• ChemBase ID: 172890
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: c1ccn2c(=[N+](CC2)Cc2ccc(cc2)OC)c1.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C[N+]1=c2ccccn2CC1.[Cl-]
• InChI: InChI=1S/C15H17N2O.ClH/c1-18-14-7-5-13(6-8-14)12-17-11-10-16-9-3-2-4-15(16)17;/h2-9H,10-12H2,1H3;1H/q+1;/p-1
• InChIKey: CKINGDYVXQWYPG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyridin-1-ium chloride
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyridin-1-ium chloride
• Synonyms: 2,3-Dihydro-1-[(4-methoxyphenyl)methyl]-1H-imidazo[1,2-a]pyridin-4-ium Chloride; 1-(4-Methoxybenzyl)-2,3-dihydroimidazo[1,2-a]pyridin-1-ium Chloride

Database IDs

• CAS Number: 63111-29-5
• PubChem SID: 164228800
• PubChem CID: 20395512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6370138
• LogD (pH = 7.4): -1.6370138
• Log P: -1.6370138
• Molar Refractivity: 85.5122 cm^3
• Polarizability: 27.788975 Å^3
• Polar Surface Area: 15.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 163-165°C°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M261080

A degradation product of Pyrilamine, an antihistaminic agent.