5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 28495
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: [N+](=O)(c1cnc(NCc2cnccc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C11H10N4O2/c16-15(17)10-3-4-11(14-8-10)13-7-9-2-1-5-12-6-9/h1-6,8H,7H2,(H,13,14)
• InChIKey: KWVKMVGNOIJINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
• Synonyms: 5-Nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD01612783
• PubChem SID: 160991802
• PubChem CID: 17609485

CALCULATED PROPERTIES

• Acid pKa: 17.857157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1967363
• LogD (pH = 7.4): 1.268576
• Log P: 1.269594
• Molar Refractivity: 64.1888 cm^3
• Polarizability: 22.993748 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false