2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 57475
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: C1=CCC2C(C1)CNC2
• Canonical SMILES: N1CC2C(C1)CC=CC2
• InChI: InChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2
• InChIKey: HWZHYUCYEYJQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: 2,3,3a,4,7,7a-hexahydro-1H-isoindole
• Synonyms: 2,3,3a,4,7,7a-Hexahydro-1H-isoindole

Database IDs

• CAS Number: 10533-30-9
• MDL Number: MFCD12198433
• PubChem SID: 162062238
• PubChem CID: 20521863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2350838
• LogD (pH = 7.4): -2.1916244
• Log P: 1.0063545
• Molar Refractivity: 39.694 cm^3
• Polarizability: 15.31781 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%