3-amino-2-[(2-cyanophenyl)methyl]-1H-isoindol-2-ium chloride

• ChemBase ID: 240099
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: [N+]1(=C(c2c(C1)cccc2)N)Cc1c(C#N)cccc1.[Cl-]
• Canonical SMILES: N#Cc1ccccc1C[N+]1=C(N)c2c(C1)cccc2.[Cl-]
• InChI: InChI=1S/C16H13N3.ClH/c17-9-12-5-1-2-6-13(12)10-19-11-14-7-3-4-8-15(14)16(19)18;/h1-8,18H,10-11H2;1H
• InChIKey: MIMFBZNGGRKDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2-cyanophenyl)methyl]-1H-isoindol-2-ium chloride
• IUPAC Traditional name: 1-amino-2-[(2-cyanophenyl)methyl]-3H-isoindol-2-ium chloride
• Synonyms: 3-amino-2-[(2-cyanophenyl)methyl]-1H-isoindol-2-ium chloride

Database IDs

• MDL Number: MFCD00192988
• PubChem SID: 164296009
• PubChem CID: 21203691

CALCULATED PROPERTIES

• Acid pKa: 12.305218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0672795
• LogD (pH = 7.4): -1.0672847
• Log P: -1.0672792
• Molar Refractivity: 87.2127 cm^3
• Polarizability: 28.681822 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%