2-methyl-6-(pyrrolidin-2-yl)pyridin-4-ol dihydrochloride

• ChemBase ID: 62865
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: n1c(cc(cc1C)O)C1NCCC1.Cl.Cl
• Canonical SMILES: Oc1cc(nc(c1)C)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH/c1-7-5-8(13)6-10(12-7)9-3-2-4-11-9;;/h5-6,9,11H,2-4H2,1H3,(H,12,13);2*1H
• InChIKey: UNGDUDODENPDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(pyrrolidin-2-yl)pyridin-4-ol dihydrochloride
• IUPAC Traditional name: 2-methyl-6-(pyrrolidin-2-yl)pyridin-4-ol dihydrochloride
• Synonyms: 2-Methyl-6-pyrrolidin-2-yl-pyridin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD21606133
• PubChem SID: 162028604
• PubChem CID: 71298867

CALCULATED PROPERTIES

• Acid pKa: 8.547492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1574163
• LogD (pH = 7.4): -0.6463337
• Log P: 0.48847076
• Molar Refractivity: 50.4856 cm^3
• Polarizability: 19.954987 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false