2-[3-(6-methylpyridin-2-yl)propoxy]ethan-1-ol

• ChemBase ID: 122890
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: n1c(cccc1CCCOCCO)C
• Canonical SMILES: OCCOCCCc1cccc(n1)C
• InChI: InChI=1S/C11H17NO2/c1-10-4-2-5-11(12-10)6-3-8-14-9-7-13/h2,4-5,13H,3,6-9H2,1H3
• InChIKey: OIUHSFKEXYXWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-methylpyridin-2-yl)propoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-(6-methylpyridin-2-yl)propoxy]ethanol
• Synonyms: 2-[3-(6-methylpyridin-2-yl)propoxy]ethan-1-ol; 2-(3-(6-methylpyridin-2-yl)propoxy)ethanol

Database IDs

• MDL Number: MFCD00075321
• PubChem SID: 162217243
• PubChem CID: 116851

CALCULATED PROPERTIES

• Acid pKa: 15.12132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15055558
• LogD (pH = 7.4): 0.6471328
• Log P: 0.6797641
• Molar Refractivity: 55.2842 cm^3
• Polarizability: 21.635328 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%