4-nitro-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 282993
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [N+](=O)(c1ccc(NCc2ncccc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NCc1ccccn1
• InChI: InChI=1S/C12H11N3O2/c16-15(17)12-6-4-10(5-7-12)14-9-11-3-1-2-8-13-11/h1-8,14H,9H2
• InChIKey: DOXSTQPPQQKJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: 4-nitro-N-(pyridin-2-ylmethyl)aniline
• Synonyms: 4-nitro-N-(pyridin-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11123226
• PubChem SID: 180668524
• PubChem CID: 21454463

CALCULATED PROPERTIES

• Acid pKa: 14.668425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9640402
• LogD (pH = 7.4): 1.9741502
• Log P: 1.9742807
• Molar Refractivity: 65.51 cm^3
• Polarizability: 23.864079 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.983

Product Information

• Purity: 95%