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

• ChemBase ID: 17203
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c2c(cccn2)O)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ncccc1O)C
• InChI: InChI=1S/C12H12N2O2/c1-8-6-10(7-15)9(2)14(8)12-11(16)4-3-5-13-12/h3-7,16H,1-2H3
• InChIKey: MLDWCVHLNQVNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643250
• PubChem SID: 160980510
• PubChem CID: 6484212

CALCULATED PROPERTIES

• Polarizability: 22.77923 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.557962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3470839
• LogD (pH = 7.4): 1.3654418
• Log P: 1.3686
• Molar Refractivity: 72.8313 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false