5-methyl-2,3-dihydro-1H-isoindole

• ChemBase ID: 804613
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: C1NCc2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CNC2
• InChI: InChI=1S/C9H11N/c1-7-2-3-8-5-10-6-9(8)4-7/h2-4,10H,5-6H2,1H3
• InChIKey: TZMYQGXSTSSHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 5-methyl-2,3-dihydro-1H-isoindole
• Synonyms: 5-METHYLISOINDOLINE

Database IDs

• CAS Number: 93282-20-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3765798
• LogD (pH = 7.4): -0.28098524
• Log P: 1.7962433
• Molar Refractivity: 42.9018 cm^3
• Polarizability: 16.610027 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%