4-methoxy-2-(15N)nitroaniline

• ChemBase ID: 175186
• Molecular Formular: C7H8N2O3
• Molecular Mass: 169.1434289
• Monoisotopic Mass: 169.05052702
• SMILES: c1c(c(cc(c1)OC)[15N+](=O)[O-])N
• Canonical SMILES: COc1ccc(c(c1)[15N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3/i9+1
• InChIKey: QFMJFXFXQAFGBO-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(^1^5N)nitroaniline
• IUPAC Traditional name: 4-methoxy-2-(^1^5N)nitroaniline
• Synonyms: 1-Amino-2-nitro-4-methoxybenzene-15N; 2-Nitro-4-methoxyaniline-15N; 2-Nitro-4-methoxybenzenamine-15N; 2-Nitro-p-anisidine-15N; 3-Nitro-4-aminoanisole-15N; 4-Amino-1-methoxy-3-nitrobenzene-15N; 4-Amino-3-nitroanisole-15N; 4-Methoxy-2-nitroaniline-15N; 4-Methoxy-2-nitrobenzenamine-15N; 4-Methoxy-2-nitrohbenzenamine-15N; 4-Methoxy-2-nitrophenylamine-15N; 4-Methoxy-o-nitroaniline-15N; Acco Fast Bordeaux GP Salt-15N; Amarthol Fast Bordeaux GP Base-15N; Amarthol Fast Bordeaux GP Salt-15N; Atul Fast Bordeaux GP Base-15N; Azobase NAS-15N; Azoene Fast Bordeaux GP Base-15N; o-Nitro-p-anisidine-15N; p-Methoxy-o-nitroaniline-15N; 2-Nitro-p-anisidine-15N

Database IDs

• CAS Number: 873990-80-8
• PubChem SID: 164231096
• PubChem CID: 71751042

CALCULATED PROPERTIES

• Acid pKa: 17.095308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5766287
• LogD (pH = 7.4): 1.5766327
• Log P: 1.5766327
• Molar Refractivity: 44.5463 cm^3
• Polarizability: 15.916087 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - N491802

Labelled 2-Nitro-p-anisidine (N491800). Toxic to some wild and domestic birds and mice. Molluscicidal activity

REFERENCES

• De Abreu, F. et al.; Bioorg. Med. Chem. 9, 659 (2001)
• Schafer, E.W. et al.; Arch. Environ. Con. Tox. 14, 111 (2001)
• Schafer, E.W. et al.; Arch. Environ. Con. Tox. 12, 355 (1983)