6-(aminomethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 65860
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(ccc2c(c1)C(=O)NC2)CN
• Canonical SMILES: NCc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C9H10N2O/c10-4-6-1-2-7-5-11-9(12)8(7)3-6/h1-3H,4-5,10H2,(H,11,12)
• InChIKey: SWVACKJYWYOGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-(aminomethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 6-(Aminomethyl)isoindolin-1-one

Database IDs

• CAS Number: 1251195-14-8
• MDL Number: MFCD22199283
• PubChem SID: 162031599
• PubChem CID: 58456158

CALCULATED PROPERTIES

• Acid pKa: 13.828537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.980356
• LogD (pH = 7.4): -1.667462
• Log P: -0.07544208
• Molar Refractivity: 47.0611 cm^3
• Polarizability: 17.628996 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%