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

• ChemBase ID: 17565
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(c(c(cc1C)C=O)C)Cc1cccnc1
• Canonical SMILES: O=Cc1cc(n(c1C)Cc1cccnc1)C
• InChI: InChI=1S/C13H14N2O/c1-10-6-13(9-16)11(2)15(10)8-12-4-3-5-14-7-12/h3-7,9H,8H2,1-2H3
• InChIKey: QCCWCMMYKNHTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-pyridin-3-ylmethyl-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(3-pyridinylmethyl)-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 878424-30-7
• MDL Number: MFCD07186504
• PubChem SID: 160980872
• PubChem CID: 3163388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7246892
• LogD (pH = 7.4): 1.8924586
• Log P: 1.8952317
• Molar Refractivity: 65.0526 cm^3
• Polarizability: 23.916946 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false