3-nitro-5-phenylpyridin-2-amine

• ChemBase ID: 804605
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: n1c(c(cc(c1)c1ccccc1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1N)c1ccccc1
• InChI: InChI=1S/C11H9N3O2/c12-11-10(14(15)16)6-9(7-13-11)8-4-2-1-3-5-8/h1-7H,(H2,12,13)
• InChIKey: NYPHZLFSKUPDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-phenylpyridin-2-amine
• IUPAC Traditional name: 3-nitro-5-phenylpyridin-2-amine
• Synonyms: 3-NITRO-5-PHENYLPYRIDIN-2-AMINE

Database IDs

• CAS Number: 198017-59-3

CALCULATED PROPERTIES

• Acid pKa: 16.158184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7582507
• LogD (pH = 7.4): 2.7583137
• Log P: 2.7583146
• Molar Refractivity: 60.3717 cm^3
• Polarizability: 23.372587 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%