5-phenyl-3,4-dihydro-2H-pyrrole

• ChemBase ID: 253726
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N1=C(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1=NCCC1
• InChI: InChI=1S/C10H11N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6H,4,7-8H2
• InChIKey: PQZAWZGYOZRUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-phenyl-4,5-dihydro-3H-pyrrole
• Synonyms: 5-phenyl-3,4-dihydro-2H-pyrrole

Database IDs

• CAS Number: 700-91-4
• MDL Number: MFCD06661359
• PubChem SID: 164309636
• PubChem CID: 261893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.39797705
• LogD (pH = 7.4): 1.8206189
• Log P: 1.9942338
• Molar Refractivity: 46.3099 cm^3
• Polarizability: 17.716572 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%