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

• ChemBase ID: 810992
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: Nc1c(cccc1)c1occ(n1)CN
• Canonical SMILES: NCc1coc(n1)c1ccccc1N
• InChI: InChI=1S/C10H11N3O/c11-5-7-6-14-10(13-7)8-3-1-2-4-9(8)12/h1-4,6H,5,11-12H2
• InChIKey: YKSICXXILWTLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-18-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1467981
• LogD (pH = 7.4): -0.45881975
• Log P: 0.3182218
• Molar Refractivity: 64.5206 cm^3
• Polarizability: 21.088121 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%