2-[(quinolin-2-yl)amino]ethan-1-ol

• ChemBase ID: 237845
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(NCCO)ccc2c1cccc2
• Canonical SMILES: OCCNc1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H12N2O/c14-8-7-12-11-6-5-9-3-1-2-4-10(9)13-11/h1-6,14H,7-8H2,(H,12,13)
• InChIKey: MFOKDWUAYVSYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinolin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(quinolin-2-ylamino)ethanol
• Synonyms: 2-(quinolin-2-ylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD00708309
• PubChem SID: 164293755
• PubChem CID: 593855

CALCULATED PROPERTIES

• Acid pKa: 15.585776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9448328
• LogD (pH = 7.4): 1.4931884
• Log P: 1.5080341
• Molar Refractivity: 56.7789 cm^3
• Polarizability: 22.409405 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%