1-(5-amino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one

• ChemBase ID: 274663
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)C)Cc2c(C1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)CN(C2)C(=O)C
• InChI: InChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3
• InChIKey: YIOYWZUOBVMFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone
• Synonyms: 1-(5-amino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD18838935
• PubChem SID: 164330573
• PubChem CID: 20754722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04593627
• LogD (pH = 7.4): 0.06360819
• Log P: 0.063838266
• Molar Refractivity: 52.1269 cm^3
• Polarizability: 19.304035 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -1.145

Product Information

• Purity: 95%