(3aR,6aS)-2-(4-methylphenyl)-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 53204
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: [C@@H]12[C@@H](CN(C1)c1ccc(cc1)C)CNC2
• Canonical SMILES: Cc1ccc(cc1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C13H18N2/c1-10-2-4-13(5-3-10)15-8-11-6-14-7-12(11)9-15/h2-5,11-12,14H,6-9H2,1H3/t11-,12+
• InChIKey: ALGAEHWMNZFLNJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-(4-methylphenyl)-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-(4-methylphenyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: 2-p-Tolyloctahydropyrrolo[3,4-c]pyrrole

Database IDs

• CAS Number: 815632-23-6
• MDL Number: MFCD14708237
• PubChem SID: 162057967
• PubChem CID: 49758014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.475141
• LogD (pH = 7.4): -1.3325322
• Log P: 1.784486
• Molar Refractivity: 63.8426 cm^3
• Polarizability: 24.37692 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%