2-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-ol hydrochloride

• ChemBase ID: 283391
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: N1(Cc2c(C1)cccc2)CCO.Cl
• Canonical SMILES: OCCN1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c12-6-5-11-7-9-3-1-2-4-10(9)8-11;/h1-4,12H,5-8H2;1H
• InChIKey: BURWJZPEGLDGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(1,3-dihydroisoindol-2-yl)ethanol hydrochloride
• Synonyms: 2-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20501996
• PubChem SID: 180668922
• PubChem CID: 54595753

CALCULATED PROPERTIES

• Acid pKa: 15.591955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3896693
• LogD (pH = 7.4): 0.3594937
• Log P: 0.97576785
• Molar Refractivity: 49.4476 cm^3
• Polarizability: 19.112661 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%