methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]amine

• ChemBase ID: 91174
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(c2ccccc2)c(c(o1)C)CNC
• Canonical SMILES: CNCc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C12H14N2O/c1-9-11(8-13-2)12(14-15-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
• InChIKey: IEMWBRRLWLUKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]amine
• Synonyms: N-methyl-N-[(5-methyl-3-phenylisoxazol-4-yl)methyl]amine; N-Methyl-N-[(5-methyl-3-phenylisoxazol-4-yl)methyl]amine 97%

Database IDs

• CAS Number: 857283-57-9
• MDL Number: MFCD07772789
• PubChem SID: 162077878
• PubChem CID: 7162097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96883196
• LogD (pH = 7.4): 0.38903475
• Log P: 2.128777
• Molar Refractivity: 60.6619 cm^3
• Polarizability: 24.269135 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%