1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 71972
• Molecular Formular: C9H14Cl3FN4
• Molecular Mass: 303.5916632
• Monoisotopic Mass: 302.02680773
• SMILES: c1nc(nc(c1F)N1CCC(CC1)N)Cl.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)c1nc(Cl)ncc1F.Cl.Cl
• InChI: InChI=1S/C9H12ClFN4.2ClH/c10-9-13-5-7(11)8(14-9)15-3-1-6(12)2-4-15;;/h5-6H,1-4,12H2;2*1H
• InChIKey: FACMWULDOGJGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-amine dihydrochloride
• Synonyms: 1-(2-Chloro-5-fluoropyrimidin-4-yl)-piperidin-4-amine dihydrochloride

Database IDs

• PubChem SID: 162103838
• PubChem CID: 71299922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0048084
• LogD (pH = 7.4): -1.4705803
• Log P: 1.0146669
• Molar Refractivity: 58.5612 cm^3
• Polarizability: 21.44503 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT