4-[4-(aminomethyl)-1,3-oxazol-2-yl]aniline

• ChemBase ID: 810934
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: Nc1ccc(cc1)c1occ(n1)CN
• Canonical SMILES: NCc1coc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5,11-12H2
• InChIKey: GOZJUIAXYGTPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)-1,3-oxazol-2-yl]aniline
• IUPAC Traditional name: 4-[4-(aminomethyl)-1,3-oxazol-2-yl]aniline
• Synonyms: 4-(4-AMINOMETHYL-OXAZOL-2-YL)-PHENYLAMINE

Database IDs

• CAS Number: 885272-85-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1532335
• LogD (pH = 7.4): -0.4656261
• Log P: 0.3182218
• Molar Refractivity: 64.5206 cm^3
• Polarizability: 21.08406 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%