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

• ChemBase ID: 58819
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(ncc(o1)c1ccccc1)N
• Canonical SMILES: Nc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C9H8N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
• InChIKey: IUHYFLKPKSFRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazol-2-amine
• IUPAC Traditional name: 5-phenyl-1,3-oxazol-2-amine
• Synonyms: 5-Phenyl-1,3-oxazol-2-amine; 5-PHENYL-OXAZOL-2-YLAMINE

Database IDs

• CAS Number: 6826-24-0
• MDL Number: MFCD00087876
• PubChem SID: 162063582
• PubChem CID: 12707563

CALCULATED PROPERTIES

• Acid pKa: 14.589542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3369087
• LogD (pH = 7.4): 1.3376778
• Log P: 1.3376877
• Molar Refractivity: 45.9548 cm^3
• Polarizability: 18.406977 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%