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

• ChemBase ID: 58599
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(cc(no1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CN
• InChI: InChI=1S/C11H12N2O2/c1-14-10-4-2-8(3-5-10)11-6-9(7-12)13-15-11/h2-6H,7,12H2,1H3
• InChIKey: JEVVHEACJGXPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: {[5-(4-Methoxyphenyl)isoxazol-3-yl]methyl}amine; {[5-(4-Methoxyphenyl)isoxazol-3-yl]methyl}amine hydrochloride; 1-[5-(4-methoxyphenyl)-3-isoxazolyl]methanamine

Database IDs

• CAS Number: 1018662-21-9
• MDL Number: MFCD11519406; MFCD09864171
• PubChem SID: 162063362
• PubChem CID: 42281871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5110258
• LogD (pH = 7.4): 0.17657764
• Log P: 0.95458674
• Molar Refractivity: 56.9281 cm^3
• Polarizability: 23.149837 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl