1-[2-(pyridin-4-yl)ethyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 277375
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(c(ccc1)C=O)CCc1ccncc1
• Canonical SMILES: O=Cc1cccn1CCc1ccncc1
• InChI: InChI=1S/C12H12N2O/c15-10-12-2-1-8-14(12)9-5-11-3-6-13-7-4-11/h1-4,6-8,10H,5,9H2
• InChIKey: OMZPRARAOXZCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-4-yl)ethyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[2-(pyridin-4-yl)ethyl]pyrrole-2-carbaldehyde
• Synonyms: 1-[2-(pyridin-4-yl)ethyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD03931550
• PubChem SID: 164333285
• PubChem CID: 5150905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4345042
• LogD (pH = 7.4): 1.6995682
• Log P: 1.7047714
• Molar Refractivity: 59.3857 cm^3
• Polarizability: 22.151674 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%