2-[2-amino-6-(piperidin-4-yl)pyrimidin-4-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 62175
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: n1c(nc(cc1C1CCNCC1)CCO)N.Cl.Cl
• Canonical SMILES: OCCc1cc(nc(n1)N)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c12-11-14-9(3-6-16)7-10(15-11)8-1-4-13-5-2-8;;/h7-8,13,16H,1-6H2,(H2,12,14,15);2*1H
• InChIKey: KGNSNRHVWGUBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-6-(piperidin-4-yl)pyrimidin-4-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[2-amino-6-(piperidin-4-yl)pyrimidin-4-yl]ethanol dihydrochloride
• Synonyms: 2-(2-Amino-6-piperidin-4-yl-pyrimidin-4-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21605816
• PubChem SID: 162027914
• PubChem CID: 71298566

CALCULATED PROPERTIES

• Acid pKa: 15.632349
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.553303
• LogD (pH = 7.4): -2.7928596
• Log P: -0.31432155
• Molar Refractivity: 63.3849 cm^3
• Polarizability: 23.836102 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false