2-phenyl-2,3-dihydro-1H-isoindol-1-imine

• ChemBase ID: 114902
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: N1(C(=N)c2c(C1)cccc2)c1ccccc1
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H12N2/c15-14-13-9-5-4-6-11(13)10-16(14)12-7-2-1-3-8-12/h1-9,15H,10H2
• InChIKey: LCQFABGPQKTVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2,3-dihydro-1H-isoindol-1-imine
• IUPAC Traditional name: 2-phenyl-3H-isoindol-1-imine
• Synonyms: 2-Phenylisoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD08447140
• PubChem SID: 162101086
• PubChem CID: 745705

CALCULATED PROPERTIES

• Acid pKa: 14.376505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.287973
• LogD (pH = 7.4): 2.7477
• Log P: 2.999952
• Molar Refractivity: 76.8529 cm^3
• Polarizability: 24.762577 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.498

Product Information

• Purity: 93%
• Salt Data: HBr