2-(isoquinolin-7-yl)ethan-1-ol

• ChemBase ID: 171959
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1cc(cc2c1ccnc2)CCO
• Canonical SMILES: OCCc1ccc2c(c1)cncc2
• InChI: InChI=1S/C11H11NO/c13-6-4-9-1-2-10-3-5-12-8-11(10)7-9/h1-3,5,7-8,13H,4,6H2
• InChIKey: CCJUXJIFTBESER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isoquinolin-7-yl)ethan-1-ol
• IUPAC Traditional name: 2-(isoquinolin-7-yl)ethanol
• Synonyms: 2-(7-Isoquinolinyl)ethanol

Database IDs

• CAS Number: 1076198-33-8
• PubChem SID: 164227869
• PubChem CID: 29982533

CALCULATED PROPERTIES

• Acid pKa: 15.86326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0592244
• LogD (pH = 7.4): 1.2627848
• Log P: 1.2663616
• Molar Refractivity: 51.9222 cm^3
• Polarizability: 21.214146 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 90-93°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I901500

A useful synthetic intermediate.