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

• ChemBase ID: 41878
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(cc(o1)CN)c1ccccc1
• Canonical SMILES: NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7,11H2
• InChIKey: AQZLTCXQTOKUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1,2-oxazol-5-yl)methanamine
• IUPAC Traditional name: (3-phenyl-1,2-oxazol-5-yl)methanamine
• Synonyms: (3-Phenyl-5-isoxazolyl)methanamine; (3-Phenylisoxazol-5-yl)methylamine; 5-(Aminomethyl)-3-phenylisoxazole 97%; (3-phenylisoxazol-5-yl)methylamine; 1-(3-phenylisoxazol-5-yl)methanamine; (3-phenylisoxazol-5-yl)methanamine

Database IDs

• CAS Number: 54408-35-4
• MDL Number: MFCD03844852
• PubChem SID: 162046641
• PubChem CID: 2764165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74446595
• LogD (pH = 7.4): 0.92713565
• Log P: 1.4166365
• Molar Refractivity: 50.6151 cm^3
• Polarizability: 20.657572 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 51 - 53 °C; 51-53°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%