3-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 246049
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(=CCNC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=CCNC1
• InChI: InChI=1S/C11H13NO/c1-13-11-4-2-9(3-5-11)10-6-7-12-8-10/h2-6,12H,7-8H2,1H3
• InChIKey: PHRJFEYVZYMCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole
• Synonyms: 3-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole

Database IDs

• MDL Number: MFCD18810015
• PubChem SID: 164301959
• PubChem CID: 16005226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7069166
• LogD (pH = 7.4): -1.1633767
• Log P: 1.5210396
• Molar Refractivity: 53.8832 cm^3
• Polarizability: 20.86145 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%