octahydro-1H-isoindole

• ChemBase ID: 24800
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N1CC2C(C1)CCCC2
• Canonical SMILES: C1CCC2C(C1)CNC2
• InChI: InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2
• InChIKey: ODSNARDHJFFSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-isoindole
• IUPAC Traditional name: octahydro-1H-isoindole
• Synonyms: Octahydro-1H-isoindole

Database IDs

• CAS Number: 21850-12-4
• MDL Number: MFCD03265253
• PubChem SID: 160988107
• PubChem CID: 409979

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

• Hydrophobicity(logP): 1.808

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%