N-benzyl-3-nitropyridin-2-amine

• ChemBase ID: 240130
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [N+](=O)(c1c(NCc2ccccc2)nccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1NCc1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-15(17)11-7-4-8-13-12(11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
• InChIKey: RBBKTZWUWVAWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-nitropyridin-2-amine
• IUPAC Traditional name: N-benzyl-3-nitropyridin-2-amine
• Synonyms: N-benzyl-3-nitropyridin-2-amine

Database IDs

• MDL Number: MFCD00499525
• PubChem SID: 164296040
• PubChem CID: 2823575

CALCULATED PROPERTIES

• Acid pKa: 14.648168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1364949
• LogD (pH = 7.4): 3.1372566
• Log P: 3.1372664
• Molar Refractivity: 66.3457 cm^3
• Polarizability: 23.87053 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%