2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizine-1-carbaldehyde

• ChemBase ID: 228939
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: n12c(c(c(c1CCc1ccncc1)C)C=O)cccc2
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)CCc1ccncc1
• InChI: InChI=1S/C17H16N2O/c1-13-15(12-20)17-4-2-3-11-19(17)16(13)6-5-14-7-9-18-10-8-14/h2-4,7-12H,5-6H2,1H3
• InChIKey: POCLJTHDOHYNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizine-1-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizine-1-carbaldehyde
• Synonyms: 2-Methyl-3-(2-pyridin-4-yl-ethyl)-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD02707613
• PubChem SID: 164284849
• PubChem CID: 2064132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6028724
• LogD (pH = 7.4): 2.9118683
• Log P: 2.9184675
• Molar Refractivity: 81.9787 cm^3
• Polarizability: 30.762539 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%