2-nitrofluoranthen-7-ol

• ChemBase ID: 170977
• Molecular Formular: C16H9NO3
• Molecular Mass: 263.24756
• Monoisotopic Mass: 263.05824315
• SMILES: c1ccc2c(c1O)c1c3c2cc(cc3ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2cccc3c2c(c1)c1cccc(c31)O
• InChI: InChI=1S/C16H9NO3/c18-14-6-2-4-11-13-8-10(17(19)20)7-9-3-1-5-12(15(9)13)16(11)14/h1-8,18H
• InChIKey: RUCSPGBEEAVCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrofluoranthen-7-ol
• IUPAC Traditional name: 2-nitrofluoranthen-7-ol
• Synonyms: 2-Nitro-7-fluoranthenol; 7-Hydroxy-2-nitrofluoranthene

Database IDs

• CAS Number: 144386-82-3
• PubChem SID: 164226887
• PubChem CID: 46781843

CALCULATED PROPERTIES

• Acid pKa: 8.714841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9200833
• LogD (pH = 7.4): 3.8999374
• Log P: 3.9203463
• Molar Refractivity: 76.0282 cm^3
• Polarizability: 31.990301 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948655

A metabolite of 2-Nitrofluoranthene (2-NFA).

REFERENCES

• Howard, P.C., et al.: Cancer Res., 43, 2052 (1983)
• Ball, L.M., et al.: Mutat. Res., 138, 113 (1983)
• Dietrich, A.M., et al.: Carcinogenesis, 9, 2113 (1983)
• Shane, B.S., et al.: Environ. Mol. Mutagen., 17, 130 (1983)