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

• ChemBase ID: 18829
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(cc(no1)CNC)c1ccccc1
• Canonical SMILES: CNCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-12-8-10-7-11(14-13-10)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
• InChIKey: UOTLCNYQFPJOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• Synonyms: N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]amine; Methyl-(5-phenyl-isoxazol-3-ylmethyl)-amine; N-(Methyl-N-[(5-phenylisoxazol-3-yl)methyl]amine 97%; N-methyl-1-(5-phenyl-3-isoxazolyl)methanamine; N-methyl-1-(5-phenylisoxazol-3-yl)methanamine

Database IDs

• CAS Number: 852431-02-8
• MDL Number: MFCD07800996
• PubChem SID: 160982136
• PubChem CID: 5200314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0211233
• LogD (pH = 7.4): 0.71021277
• Log P: 1.5448384
• Molar Refractivity: 55.2395 cm^3
• Polarizability: 22.507723 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%