N-benzyl-5-nitropyridin-2-amine

• ChemBase ID: 112292
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [O-][N+](=O)c1ccc(NCc2ccccc2)nc1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-15(17)11-6-7-12(14-9-11)13-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)
• InChIKey: DPOYSZDFYVXWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-nitropyridin-2-amine
• IUPAC Traditional name: N-benzyl-5-nitropyridin-2-amine
• Synonyms: 5-NITRO-2-BENZYLAMINO PYRIDINE

Database IDs

• CAS Number: 21626-41-5
• PubChem SID: 162098163
• PubChem CID: 261542

CALCULATED PROPERTIES

• Acid pKa: 17.951298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4869895
• LogD (pH = 7.4): 2.487263
• Log P: 2.4872663
• Molar Refractivity: 66.3457 cm^3
• Polarizability: 23.86801 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223364

MP Biomedicals Rare Chemical collection