(3aR,7aS)-octahydro-1H-isoindole

• ChemBase ID: 175777
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: C1CC[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: C1CC[C@H]2[C@@H](C1)CNC2
• InChI: InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+
• InChIKey: ODSNARDHJFFSRH-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-octahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-octahydro-1H-isoindole
• Synonyms: (3aR,7aS)-rel-Octahydro-1H-isoindole; cis-Hexahydroisoindoline; cis-Octahydro-1H-isoindole; cis-Octahydroisoindole

Database IDs

• CAS Number: 1470-99-1
• PubChem SID: 164231687
• PubChem CID: 10964494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8730679
• LogD (pH = 7.4): -1.822976
• Log P: 1.3682761
• Molar Refractivity: 38.5774 cm^3
• Polarizability: 15.551486 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Low Melting Solid

Safety Information

• Storage Condition: Refrigerator