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

• ChemBase ID: 232180
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: [N+](=O)(c1ccc(c2cc(on2)N)cc1)[O-]
• Canonical SMILES: Nc1onc(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c10-9-5-8(11-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,10H2
• InChIKey: FBFFBDKIJDJYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-nitrophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-Nitro-phenyl)-isoxazol-5-ylamine

Database IDs

• CAS Number: 119162-48-0
• MDL Number: MFCD04621564
• PubChem SID: 164288090
• PubChem CID: 2393686

CALCULATED PROPERTIES

• Acid pKa: 15.765364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5711412
• LogD (pH = 7.4): 1.5712152
• Log P: 1.5712161
• Molar Refractivity: 53.5426 cm^3
• Polarizability: 20.283445 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%