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

• ChemBase ID: 258675
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N1(C2C(CC1)CNC2)c1ccccc1
• Canonical SMILES: N1CC2C(C1)N(CC2)c1ccccc1
• InChI: InChI=1S/C12H16N2/c1-2-4-11(5-3-1)14-7-6-10-8-13-9-12(10)14/h1-5,10,12-13H,6-9H2
• InChIKey: LCNJZWFCHJIHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: 1-phenyl-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: 1-phenyl-octahydropyrrolo[2,3-c]pyrrole

Database IDs

• MDL Number: MFCD09702265
• PubChem SID: 164314585
• PubChem CID: 15070029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5643065
• LogD (pH = 7.4): -1.2146217
• Log P: 1.6708788
• Molar Refractivity: 58.4624 cm^3
• Polarizability: 22.611418 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%