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

• ChemBase ID: 17563
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c2c(cccc2)O)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccccc1O)C
• InChI: InChI=1S/C13H13NO2/c1-9-7-11(8-15)10(2)14(9)12-5-3-4-6-13(12)16/h3-8,16H,1-2H3
• InChIKey: GGKCNSFCOYBNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(2-Hydroxy-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 878424-18-1
• MDL Number: MFCD07186502
• PubChem SID: 160980870
• PubChem CID: 3163386

CALCULATED PROPERTIES

• Acid pKa: 10.227778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9818919
• LogD (pH = 7.4): 1.9812565
• Log P: 1.9819
• Molar Refractivity: 74.6747 cm^3
• Polarizability: 24.345245 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false