5-methoxy-2-(pyrrolidin-1-ylmethyl)pyridin-4-ol

• ChemBase ID: 117416
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: n1c(cc(c(c1)OC)O)CN1CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC1
• InChI: InChI=1S/C11H16N2O2/c1-15-11-7-12-9(6-10(11)14)8-13-4-2-3-5-13/h6-7H,2-5,8H2,1H3,(H,12,14)
• InChIKey: VFPUGYFCYMDMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(pyrrolidin-1-ylmethyl)pyridin-4-ol
• IUPAC Traditional name: 5-methoxy-2-(pyrrolidin-1-ylmethyl)pyridin-4-ol
• Synonyms: 5-methoxy-2-(pyrrolidin-1-ylmethyl)pyridin-4-ol

Database IDs

• MDL Number: MFCD16653137
• PubChem SID: 162102138
• PubChem CID: 33679506

CALCULATED PROPERTIES

• Acid pKa: 10.460651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6901497
• LogD (pH = 7.4): 0.56994027
• Log P: 0.7230029
• Molar Refractivity: 57.9067 cm^3
• Polarizability: 22.55624 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.898

Product Information

• Purity: 95+%