2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridin-3-ol

• ChemBase ID: 79099
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c2ncccc2O)c(ccc1C)C
• Canonical SMILES: Oc1cccnc1n1c(C)ccc1C
• InChI: InChI=1S/C11H12N2O/c1-8-5-6-9(2)13(8)11-10(14)4-3-7-12-11/h3-7,14H,1-2H3
• InChIKey: HHDMLMOSQQBISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridin-3-ol
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)pyridin-3-ol
• Synonyms: 2-(2,5-Dimethyl-1H-pyrrol-1-yl)pyridin-3-ol; 2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-hydroxypyridine; 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-pyridinol

Database IDs

• CAS Number: 175135-48-5
• MDL Number: MFCD00067779
• PubChem SID: 162043862
• PubChem CID: 2774691

CALCULATED PROPERTIES

• Acid pKa: 9.661476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3725176
• LogD (pH = 7.4): 2.4043047
• Log P: 2.4071069
• Molar Refractivity: 66.2473 cm^3
• Polarizability: 20.874292 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant