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

• ChemBase ID: 259750
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c12nc(cn1cccn2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C12H10N4/c13-10-4-1-3-9(7-10)11-8-16-6-2-5-14-12(16)15-11/h1-8H,13H2
• InChIKey: HUUWWGMUBHRQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyrimidin-2-yl}aniline
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyrimidin-2-yl}aniline
• Synonyms: 3-{imidazo[1,2-a]pyrimidin-2-yl}aniline

Database IDs

• MDL Number: MFCD03012714
• PubChem SID: 164315660
• PubChem CID: 1477845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0039196
• LogD (pH = 7.4): 1.0113491
• Log P: 1.0114447
• Molar Refractivity: 64.2542 cm^3
• Polarizability: 24.527107 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 130°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%