1-(quinolin-6-yl)ethan-1-ol

• ChemBase ID: 71831
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(ccc2c(c1)cccn2)C(C)O
• Canonical SMILES: CC(c1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C11H11NO/c1-8(13)9-4-5-11-10(7-9)3-2-6-12-11/h2-8,13H,1H3
• InChIKey: UMURLTMHEJCHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-6-yl)ethan-1-ol
• IUPAC Traditional name: 1-(quinolin-6-yl)ethanol
• Synonyms: 1-Quinolin-6-ylethanol; 1-(6-quinolinyl)ethanol

Database IDs

• CAS Number: 880782-86-5
• MDL Number: MFCD11976338
• PubChem SID: 162037195
• PubChem CID: 22348013

CALCULATED PROPERTIES

• Acid pKa: 14.752931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7448392
• LogD (pH = 7.4): 1.7796613
• Log P: 1.7801257
• Molar Refractivity: 51.214 cm^3
• Polarizability: 21.298105 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT