2-[4-(benzyloxy)-3-nitrophenyl]oxirane

• ChemBase ID: 161839
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1cccc(c1)COc1ccc(cc1[N+](=O)[O-])C1OC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCc1ccccc1)C1CO1
• InChI: InChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2
• InChIKey: MOGUBMMGIJLRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-nitrophenyl]oxirane
• IUPAC Traditional name: 2-[4-(benzyloxy)-3-nitrophenyl]oxirane
• Synonyms: 2-(4-Benzyloxy-3-nitrophenyl)oxirane; 2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane; 4-Benzyloxy-1-(epoxyethyl)-3-nitrobenzene; rac-4-Benzyloxy-3-nitrostyrene Oxide

Database IDs

• CAS Number: 51582-41-3
• PubChem SID: 162255974
• PubChem CID: 10956611

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2440507
• LogD (pH = 7.4): 3.2440507
• Log P: 3.2440507
• Molar Refractivity: 73.7268 cm^3
• Polarizability: 27.948366 Å^3
• Polar Surface Area: 67.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Ether; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 71-73°C

REFERENCES

• Karellas, P., et al.: J. Med. Chem., 51, 6128 (2008)