N-(4-nitrophenyl)pyridin-2-amine

• ChemBase ID: 290785
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: O=[N+](c1ccc(Nc2ncccc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Nc1ccccn1
• InChI: InChI=1S/C11H9N3O2/c15-14(16)10-6-4-9(5-7-10)13-11-3-1-2-8-12-11/h1-8H,(H,12,13)
• InChIKey: XIULWQATZCLFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)pyridin-2-amine
• IUPAC Traditional name: N-(4-nitrophenyl)pyridin-2-amine
• Synonyms: N-(4-Nitrophenyl)pyridin-2-amine

Database IDs

• CAS Number: 24068-29-9
• PubChem SID: 180676316
• PubChem CID: 12695755

CALCULATED PROPERTIES

• Acid pKa: 15.235371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4984465
• LogD (pH = 7.4): 2.7260175
• Log P: 2.729941
• Molar Refractivity: 59.0213 cm^3
• Polarizability: 22.026665 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%