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

• ChemBase ID: 66671
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(C2C(CC1)CNC2)Cc1ccccc1
• Canonical SMILES: N1CC2C(C1)N(CC2)Cc1ccccc1
• InChI: InChI=1S/C13H18N2/c1-2-4-11(5-3-1)10-15-7-6-12-8-14-9-13(12)15/h1-5,12-14H,6-10H2
• InChIKey: LODPYENASSOOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132414-50-7
• MDL Number: MFCD08059343
• PubChem SID: 162032408
• PubChem CID: 22562208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0794115
• LogD (pH = 7.4): -1.6354578
• Log P: 1.5042317
• Molar Refractivity: 62.5765 cm^3
• Polarizability: 24.857313 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%