(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanamine

• ChemBase ID: 80472
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(c2ccccc2)c(c(o1)C)CN
• Canonical SMILES: NCc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-8-10(7-12)11(13-14-8)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
• InChIKey: KJGJWCJXSLAKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanamine
• IUPAC Traditional name: (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanamine
• Synonyms: 1-(5-Methyl-3-phenylisoxazol-4-yl)methylamine; 4-(Aminomethyl)-5-methyl-3-phenylisoxazole; (5-methyl-3-phenyl-4-isoxazolyl)methylamine

Database IDs

• CAS Number: 306935-01-3
• MDL Number: MFCD02677687
• PubChem SID: 162067592
• PubChem CID: 2776151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1793972
• LogD (pH = 7.4): 0.20290208
• Log P: 1.6961967
• Molar Refractivity: 55.8873 cm^3
• Polarizability: 22.422474 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%