2-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol

• ChemBase ID: 25096
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1(c2c(CCC1)cccc2)CCO
• Canonical SMILES: OCCN1CCCc2c1cccc2
• InChI: InChI=1S/C11H15NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,13H,3,5,7-9H2
• InChIKey: PXVIVYWHHZOPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)ethanol
• Synonyms: 2-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol; 2-(3,4-Dihydroquinolin-1(2H)-yl)ethanol

Database IDs

• MDL Number: MFCD02656552
• PubChem SID: 160988403
• PubChem CID: 10103709

CALCULATED PROPERTIES

• Acid pKa: 15.579223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8723243
• LogD (pH = 7.4): 1.8756028
• Log P: 1.8756448
• Molar Refractivity: 54.6895 cm^3
• Polarizability: 20.491182 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%