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

• ChemBase ID: 283425
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1(Cc2c(C1)cccc2)CCO
• Canonical SMILES: OCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c12-6-5-11-7-9-3-1-2-4-10(9)8-11/h1-4,12H,5-8H2
• InChIKey: RPYLGKKUWYIZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08361687
• PubChem SID: 180668956
• PubChem CID: 12250379

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

• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%