2-(2-aminophenyl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 810990
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: o1c(nc(c1)C=O)c1c(cccc1)N
• Canonical SMILES: O=Cc1coc(n1)c1ccccc1N
• InChI: InChI=1S/C10H8N2O2/c11-9-4-2-1-3-8(9)10-12-7(5-13)6-14-10/h1-6H,11H2
• InChIKey: YLSHXAYLBUAOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(2-aminophenyl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(2-AMINO-PHENYL)-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885274-52-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4978316
• LogD (pH = 7.4): 1.4980245
• Log P: 1.498027
• Molar Refractivity: 62.7682 cm^3
• Polarizability: 19.630049 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%