3-(4-methylphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 34662
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1c(noc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C10H10N2O/c1-7-2-4-8(5-3-7)9-6-10(11)13-12-9/h2-6H,11H2,1H3
• InChIKey: APWSTGHORLJQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-methylphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-Methylphenyl)isoxazol-5-amine

Database IDs

• CAS Number: 28883-91-2
• MDL Number: MFCD06199353
• PubChem SID: 160997969
• PubChem CID: 576446

CALCULATED PROPERTIES

• Acid pKa: 15.77578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.144541
• LogD (pH = 7.4): 2.144652
• Log P: 2.1446533
• Molar Refractivity: 51.2591 cm^3
• Polarizability: 20.172703 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.366

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%