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

• ChemBase ID: 16564
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c2ccc(cc2)O)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)O)C
• InChI: InChI=1S/C13H13NO2/c1-9-7-11(8-15)10(2)14(9)12-3-5-13(16)6-4-12/h3-8,16H,1-2H3
• InChIKey: YIRBZPNMDQECJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02212552
• PubChem SID: 160979871
• PubChem CID: 877637

CALCULATED PROPERTIES

• Acid pKa: 10.990359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9818985
• LogD (pH = 7.4): 1.9817888
• Log P: 1.9819
• Molar Refractivity: 74.6747 cm^3
• Polarizability: 24.338085 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false