5-methyl-3-phenyl-1,2-oxazol-4-amine

• ChemBase ID: 87057
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(c2ccccc2)c(c(o1)C)N
• Canonical SMILES: Cc1onc(c1N)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c1-7-9(11)10(12-13-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3
• InChIKey: QWMOVJWPTZATFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2-oxazol-4-amine
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazol-4-amine
• Synonyms: 4-Amino-5-methyl-3-phenylisoxazole; 5-Methyl-3-phenylisoxazol-4-amine; 5-methyl-3-phenyl-4-isoxazolamine

Database IDs

• CAS Number: 21169-65-3
• MDL Number: MFCD02677726
• PubChem SID: 162074173
• PubChem CID: 2747584

CALCULATED PROPERTIES

• Acid pKa: 19.960539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7414985
• LogD (pH = 7.4): 1.7415022
• Log P: 1.7415023
• Molar Refractivity: 52.1143 cm^3
• Polarizability: 20.175468 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C
• Boiling Point: 131-133°C/0.5mm

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 97%