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

• ChemBase ID: 246420
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(Cc2c(C1)cccc2N)C(CO)C
• Canonical SMILES: OCC(N1Cc2c(C1)cccc2N)C
• InChI: InChI=1S/C11H16N2O/c1-8(7-14)13-5-9-3-2-4-11(12)10(9)6-13/h2-4,8,14H,5-7,12H2,1H3
• InChIKey: HZDIFBMUSWOJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10007261
• PubChem SID: 164302330
• PubChem CID: 24278647

CALCULATED PROPERTIES

• Acid pKa: 15.12029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8914093
• LogD (pH = 7.4): -0.12869541
• Log P: 0.56341696
• Molar Refractivity: 58.5668 cm^3
• Polarizability: 22.087742 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%