(1S)-1-(6-methylpyridin-2-yl)ethan-1-ol

• ChemBase ID: 244232
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1c([C@@H](O)C)cccc1C
• Canonical SMILES: Cc1cccc(n1)[C@@H](O)C
• InChI: InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3/t7-/m0/s1
• InChIKey: CHPLROKJXHCPLY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(6-methylpyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(6-methylpyridin-2-yl)ethanol
• Synonyms: (1S)-1-(6-methylpyridin-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD18828034
• PubChem SID: 164300142
• PubChem CID: 45079726

CALCULATED PROPERTIES

• Acid pKa: 14.118754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5496384
• LogD (pH = 7.4): 0.76620567
• Log P: 0.7698299
• Molar Refractivity: 39.2802 cm^3
• Polarizability: 15.489744 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%