3-phenyl-2,5-dihydro-1H-pyrrole hydrochloride

• ChemBase ID: 246399
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(=CCNC1)c1ccccc1.Cl
• Canonical SMILES: N1CC=C(C1)c1ccccc1.Cl
• InChI: InChI=1S/C10H11N.ClH/c1-2-4-9(5-3-1)10-6-7-11-8-10;/h1-6,11H,7-8H2;1H
• InChIKey: MYOUFNNNWFUJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,5-dihydro-1H-pyrrole hydrochloride
• IUPAC Traditional name: 3-phenyl-2,5-dihydro-1H-pyrrole hydrochloride
• Synonyms: 3-phenyl-2,5-dihydro-1H-pyrrole hydrochloride

Database IDs

• MDL Number: MFCD23144296
• PubChem SID: 164302309
• PubChem CID: 70348836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5495398
• LogD (pH = 7.4): -1.0124261
• Log P: 1.6787108
• Molar Refractivity: 47.42 cm^3
• Polarizability: 18.394213 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%