(3aS,7aS)-octahydro-1H-isoindol-3a-amine

• ChemBase ID: 282816
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: [C@]12([C@H](CNC1)CCCC2)N
• Canonical SMILES: N[C@]12CCCC[C@H]2CNC1
• InChI: InChI=1S/C8H16N2/c9-8-4-2-1-3-7(8)5-10-6-8/h7,10H,1-6,9H2/t7-,8+/m0/s1
• InChIKey: CAIDONUSMPDGKG-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aS)-octahydro-1H-isoindol-3a-amine
• IUPAC Traditional name: (3aS,7aS)-octahydroisoindol-3a-amine
• Synonyms: (3aS,7aS)-octahydro-1H-isoindol-3a-amine

Database IDs

• MDL Number: MFCD19208196
• PubChem SID: 180668347
• PubChem CID: 54595533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.18398
• LogD (pH = 7.4): -3.3754396
• Log P: 0.22160497
• Molar Refractivity: 41.5872 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.079

Product Information

• Purity: 95%