(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 34572
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: N1C[C@@H]2[C@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C9H15N/c1-7-2-3-8-5-10-6-9(8)4-7/h2,8-10H,3-6H2,1H3/t8-,9+/m0/s1
• InChIKey: OVBKKDSRBCCWSP-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• Synonyms: (3AS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

Database IDs

• MDL Number: MFCD12027108
• PubChem SID: 160997879
• PubChem CID: 25219519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9917221
• LogD (pH = 7.4): -1.9482225
• Log P: 1.2497157
• Molar Refractivity: 43.976 cm^3
• Polarizability: 17.164604 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false