[4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl]methanaminium

• ChemBase ID: 803816
• Molecular Formular: C10H10ClN4+
• Molecular Mass: 221.6662
• Monoisotopic Mass: 221.05939902
• SMILES: n1cc(ccc1)c1cc(nc(n1)C[NH3+])Cl
• Canonical SMILES: [NH3+]Cc1nc(Cl)cc(n1)c1cccnc1
• InChI: InChI=1S/C10H9ClN4/c11-9-4-8(14-10(5-12)15-9)7-2-1-3-13-6-7/h1-4,6H,5,12H2/p+1
• InChIKey: CUIBXBBWBAWPSC-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl]methanaminium
• IUPAC Traditional name: [4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl]methanaminium
• Synonyms: 3-[2-(AMMONIOMETHYL)-6-CHLOROPYRIMIDIN-4-YL]PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85635537
• LogD (pH = 7.4): 0.84750015
• Log P: 1.3131177
• Molar Refractivity: 70.4726 cm^3
• Polarizability: 23.82635 Å^3
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%