2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine hydrobromide

• ChemBase ID: 73465
• Molecular Formular: C13H12BrN3O
• Molecular Mass: 306.15788
• Monoisotopic Mass: 305.01637402
• SMILES: n1c2n(cc1c1ccc(cc1)OC)cccn2.Br
• Canonical SMILES: COc1ccc(cc1)c1cn2c(n1)nccc2.Br
• InChI: InChI=1S/C13H11N3O.BrH/c1-17-11-5-3-10(4-6-11)12-9-16-8-2-7-14-13(16)15-12;/h2-9H,1H3;1H
• InChIKey: WGESMMXWJJNMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine hydrobromide
• IUPAC Traditional name: 2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine hydrobromide
• Synonyms: 2-(4-Methoxyphenyl)imidazo[1,2-a]pyrimidine hydrobromide

Database IDs

• CAS Number: 31555-36-9
• MDL Number: MFCD06245388
• PubChem SID: 162038385
• PubChem CID: 2771691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6820619
• LogD (pH = 7.4): 1.6826913
• Log P: 1.6826993
• Molar Refractivity: 66.017 cm^3
• Polarizability: 25.890976 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant