3-methyl-1-(pyridin-2-yl)butan-1-ol

• ChemBase ID: 238451
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: n1c(C(CC(C)C)O)cccc1
• Canonical SMILES: CC(CC(c1ccccn1)O)C
• InChI: InChI=1S/C10H15NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h3-6,8,10,12H,7H2,1-2H3
• InChIKey: QRULRYIURNCGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-2-yl)butan-1-ol
• IUPAC Traditional name: 3-methyl-1-(pyridin-2-yl)butan-1-ol
• Synonyms: 3-methyl-1-(pyridin-2-yl)butan-1-ol

Database IDs

• MDL Number: MFCD12153513
• PubChem SID: 164294361
• PubChem CID: 58450016

CALCULATED PROPERTIES

• Acid pKa: 13.78408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8423902
• LogD (pH = 7.4): 1.8918976
• Log P: 1.8925699
• Molar Refractivity: 48.3623 cm^3
• Polarizability: 19.25463 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%