[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 41877
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(cc(o1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CN
• InChI: InChI=1S/C11H12N2O2/c1-14-9-4-2-8(3-5-9)11-6-10(7-12)15-13-11/h2-6H,7,12H2,1H3
• InChIKey: PUSNHMVHJYSGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: [3-(4-Methoxyphenyl)-5-isoxazolyl]methanamine; 1-[3-(4-methoxyphenyl)-5-isoxazolyl]methanamine; [3-(4-Methoxyphenyl)isoxazol-5-yl]methylamine; 5-(Aminomethyl)-3-(4-methoxyphenyl)isoxazole

Database IDs

• CAS Number: 338982-43-7
• MDL Number: MFCD01935989
• PubChem SID: 162046640
• PubChem CID: 2764164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9024582
• LogD (pH = 7.4): 0.7692127
• Log P: 1.2589653
• Molar Refractivity: 57.0783 cm^3
• Polarizability: 23.146332 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 122 °C; 119-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%