2-benzyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 66865
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(CC2C(C1)CNC2)Cc1ccccc1
• Canonical SMILES: N1CC2C(C1)CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2
• InChIKey: AOBSJQWEYXEPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: 2-benzyl-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: 2-Benzyloctahydropyrrolo[3,4-c]pyrrole; 2-benzyl-octahydropyrrolo[3,4-c]pyrrole

Database IDs

• CAS Number: 86732-22-1
• MDL Number: MFCD04115126
• PubChem SID: 162032601
• PubChem CID: 4454387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7514195
• LogD (pH = 7.4): -2.9067664
• Log P: 1.1044176
• Molar Refractivity: 62.9155 cm^3
• Polarizability: 24.857315 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.814

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%