4-amino-1-(2,3-dihydro-1H-isoindol-2-yl)butan-1-one hydrochloride

• ChemBase ID: 273309
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CCCN)Cc2c(C1)cccc2.Cl
• Canonical SMILES: NCCCC(=O)N1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-7-3-6-12(15)14-8-10-4-1-2-5-11(10)9-14;/h1-2,4-5H,3,6-9,13H2;1H
• InChIKey: LJKSUNUHERZYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483319
• PubChem SID: 164329219
• PubChem CID: 54592803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.523948
• LogD (pH = 7.4): -1.9638349
• Log P: 0.49430832
• Molar Refractivity: 60.2406 cm^3
• Polarizability: 23.378231 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%