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

• ChemBase ID: 16569
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2ccc(cc2)OC)c(c(cc1C)C=O)C
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C14H15NO2/c1-10-8-12(9-16)11(2)15(10)13-4-6-14(17-3)7-5-13/h4-9H,1-3H3
• InChIKey: APTDNVFPUFIPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(4-Methoxy-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 347331-30-0
• MDL Number: MFCD02614740
• PubChem SID: 160979876
• PubChem CID: 615288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8887181
• LogD (pH = 7.4): 2.8887181
• Log P: 2.8887181
• Molar Refractivity: 79.157 cm^3
• Polarizability: 26.255991 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.688

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%