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

• ChemBase ID: 58598
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(cc(no1)CN)c1ccc(cc1)C
• Canonical SMILES: NCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O/c1-8-2-4-9(5-3-8)11-6-10(7-12)13-14-11/h2-6H,7,12H2,1H3
• InChIKey: XUZAZIRLRAUPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893639-11-7
• MDL Number: MFCD11519410; MFCD08701266
• PubChem SID: 162063361
• PubChem CID: 23006266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8393322
• LogD (pH = 7.4): 0.8483551
• Log P: 1.6256794
• Molar Refractivity: 55.5061 cm^3
• Polarizability: 22.425817 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl