2-[4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 815543
• Molecular Formular: C11H13Cl3N4
• Molecular Mass: 307.60672
• Monoisotopic Mass: 306.02057948
• SMILES: Cl.Cl.C(Cc1nc(cc(n1)c1cnccc1)Cl)N
• Canonical SMILES: NCCc1nc(Cl)cc(n1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H11ClN4.2ClH/c12-10-6-9(8-2-1-5-14-7-8)15-11(16-10)3-4-13;;/h1-2,5-7H,3-4,13H2;2*1H
• InChIKey: RLZJPQBZWAVEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl]ethanamine dihydrochloride
• Synonyms: 2-(4-chloro-6-(pyridin-3-yl)pyrimidin-2-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 1240616-66-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6458148
• LogD (pH = 7.4): -0.45565817
• Log P: 1.5038981
• Molar Refractivity: 63.8792 cm^3
• Polarizability: 25.658733 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%