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

• ChemBase ID: 143749
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1ccc2c(c1)CCN(C2)CCO
• Canonical SMILES: OCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H15NO/c13-8-7-12-6-5-10-3-1-2-4-11(10)9-12/h1-4,13H,5-9H2
• InChIKey: WLRXAYDWKJAYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
• Synonyms: 2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethanol; 2-(3,4-dihydroisoquinolin-2(1H)-yl)ethanol; 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-ol

Database IDs

• CAS Number: 88014-15-7
• MDL Number: MFCD08059809
• PubChem SID: 162237966
• PubChem CID: 246288

CALCULATED PROPERTIES

• Acid pKa: 15.592586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6543158
• LogD (pH = 7.4): 0.08681222
• Log P: 1.2644291
• Molar Refractivity: 54.2026 cm^3
• Polarizability: 20.882088 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - CBR00381

Other Notes
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Legal Information
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