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

• ChemBase ID: 806692
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: Nc1oc(cn1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ncc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c10-9-11-5-8(15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)
• InChIKey: YXWXKYJNPMIZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3-oxazol-2-amine
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3-oxazol-2-amine
• Synonyms: 5-(4-NITRO-PHENYL)-OXAZOL-2-YLAMINE

Database IDs

• CAS Number: 13576-56-2

CALCULATED PROPERTIES

• Acid pKa: 14.461484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2770783
• LogD (pH = 7.4): 1.2776644
• Log P: 1.2776719
• Molar Refractivity: 52.2753 cm^3
• Polarizability: 20.282167 Å^3
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%