methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 77449
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(c2ccccc2)cc(o1)CNC
• Canonical SMILES: CNCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-12-8-10-7-11(13-14-10)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
• InChIKey: IUBUISGKALKRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 5-[(Methylamino)methyl]-3-phenylisoxazole 97%; N-methyl-(3-phenylisoxazol-5-yl)methylamine; N-methyl-1-(3-phenylisoxazol-5-yl)methanamine

Database IDs

• CAS Number: 852431-00-6
• MDL Number: MFCD09055377
• PubChem SID: 162042321
• PubChem CID: 24229716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79080427
• LogD (pH = 7.4): 0.93137246
• Log P: 1.8492168
• Molar Refractivity: 55.3897 cm^3
• Polarizability: 22.50427 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%