1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 15961
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H15NO/c1-10-4-5-11(2)14(10)12-6-8-13(15-3)9-7-12/h4-9H,1-3H3
• InChIKey: ZJXMRHDTQFPICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(4-Methoxyphenyl)-2,5-dimethylpyrrole

Database IDs

• CAS Number: 5044-27-9
• MDL Number: MFCD03576690
• PubChem SID: 160979268
• PubChem CID: 608518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3381
• LogD (pH = 7.4): 2.3381
• Log P: 2.3381
• Molar Refractivity: 72.573 cm^3
• Polarizability: 24.392782 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%