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

• ChemBase ID: 15963
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H15N/c1-10-4-8-13(9-5-10)14-11(2)6-7-12(14)3/h4-9H,1-3H3
• InChIKey: SWIUPUUNVWDJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-(4-methylphenyl)pyrrole
• Synonyms: 2,5-Dimethyl-1-(p-tolyl)-pyrrole; 2,5-Dimethyl-1-p-tolyl-1H-pyrrole

Database IDs

• CAS Number: 32411-27-1
• MDL Number: MFCD01552283
• PubChem SID: 160979270
• PubChem CID: 1908543

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.058
• LogD (pH = 7.4): 3.058
• Log P: 3.058
• Molar Refractivity: 71.151 cm^3
• Polarizability: 23.698023 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.59

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%