5-(4-fluorophenyl)-3-nitropyridin-2-amine

• ChemBase ID: 50702
• Molecular Formular: C11H8FN3O2
• Molecular Mass: 233.1985232
• Monoisotopic Mass: 233.06005473
• SMILES: c1([N+](=O)[O-])cc(cnc1N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C11H8FN3O2/c12-9-3-1-7(2-4-9)8-5-10(15(16)17)11(13)14-6-8/h1-6H,(H2,13,14)
• InChIKey: DLDWBFHDHCJSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-nitropyridin-2-amine
• Synonyms: 5-(4-Fluorophenyl)-3-nitro-2-pyridinylamine

Database IDs

• CAS Number: 640271-51-8
• MDL Number: MFCD14581630
• PubChem SID: 162055465
• PubChem CID: 21956076

CALCULATED PROPERTIES

• Acid pKa: 16.597166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9005666
• LogD (pH = 7.4): 2.9010108
• Log P: 2.9010165
• Molar Refractivity: 61.5923 cm^3
• Polarizability: 23.052578 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 258 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%