2-(4-amino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-ol

• ChemBase ID: 247459
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c12c(CN(C1)CCO)cccc2N
• Canonical SMILES: OCCN1Cc2c(C1)cccc2N
• InChI: InChI=1S/C10H14N2O/c11-10-3-1-2-8-6-12(4-5-13)7-9(8)10/h1-3,13H,4-7,11H2
• InChIKey: GKOMZICLRGUPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-amino-1,3-dihydroisoindol-2-yl)ethanol
• Synonyms: 2-(4-amino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD10007254
• PubChem SID: 164303369
• PubChem CID: 24278640

CALCULATED PROPERTIES

• Acid pKa: 15.591953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.038478
• LogD (pH = 7.4): -0.33194846
• Log P: 0.14684191
• Molar Refractivity: 54.148 cm^3
• Polarizability: 20.24405 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.32

Product Information

• Purity: 95%