6-methyl-2-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase ID: 62561
• Molecular Formular: C10H17Cl2N3O
• Molecular Mass: 266.16748
• Monoisotopic Mass: 265.07486754
• SMILES: c1(nc(cc(n1)C)O)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1cc(O)nc(n1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-7-5-9(14)13-10(12-7)8-3-2-4-11-6-8;;/h5,8,11H,2-4,6H2,1H3,(H,12,13,14);2*1H
• InChIKey: POMYKVFATKJPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC Traditional name: 6-methyl-2-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• Synonyms: 6-Methyl-2-piperidin-3-yl-pyrimidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621939
• PubChem SID: 162028300
• PubChem CID: 71298759

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7975446
• Log P: 1.2645444
• Molar Refractivity: 54.5102 cm^3
• Polarizability: 20.83941 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.397562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0094724

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false