4-{imidazo[1,2-a]pyrimidin-2-yl}aniline

• ChemBase ID: 260980
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c12nc(cn1cccn2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C12H10N4/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H,13H2
• InChIKey: BWWCSYRRKAQGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[1,2-a]pyrimidin-2-yl}aniline
• IUPAC Traditional name: 4-{imidazo[1,2-a]pyrimidin-2-yl}aniline
• Synonyms: 4-{imidazo[1,2-a]pyrimidin-2-yl}aniline

Database IDs

• MDL Number: MFCD03848500
• PubChem SID: 164316890
• PubChem CID: 821089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0071329
• LogD (pH = 7.4): 1.0113901
• Log P: 1.0114447
• Molar Refractivity: 64.2542 cm^3
• Polarizability: 24.522806 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%