1-(pyridin-2-yl)hexan-2-ol

• ChemBase ID: 273398
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: n1c(CC(O)CCCC)cccc1
• Canonical SMILES: CCCCC(Cc1ccccn1)O
• InChI: InChI=1S/C11H17NO/c1-2-3-7-11(13)9-10-6-4-5-8-12-10/h4-6,8,11,13H,2-3,7,9H2,1H3
• InChIKey: YSSBADNWEDTEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)hexan-2-ol
• IUPAC Traditional name: 1-(pyridin-2-yl)hexan-2-ol
• Synonyms: 1-(pyridin-2-yl)hexan-2-ol

Database IDs

• MDL Number: MFCD01691750
• PubChem SID: 164329308
• PubChem CID: 11972130

CALCULATED PROPERTIES

• Acid pKa: 14.994755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9572247
• LogD (pH = 7.4): 2.132136
• Log P: 2.134943
• Molar Refractivity: 53.039 cm^3
• Polarizability: 21.024683 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%