6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 66867
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: C12C(CCCN1)CN(C2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CC2C(C1)CCCN2
• InChI: InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2
• InChIKey: AFYZAHZKOFBVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: 6-benzyl-octahydropyrrolo[3,4-b]pyridine
• Synonyms: 6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine; 6-Benzyl-octahydropyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 128740-14-7
• MDL Number: MFCD06796542
• PubChem SID: 162032603
• PubChem CID: 11356376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6467156
• LogD (pH = 7.4): -0.7028334
• Log P: 1.9488003
• Molar Refractivity: 67.1775 cm^3
• Polarizability: 26.70416 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%