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

• ChemBase ID: 18113
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: n1(c(ccc1)C=O)CCN1CCOCC1
• Canonical SMILES: O=Cc1cccn1CCN1CCOCC1
• InChI: InChI=1S/C11H16N2O2/c14-10-11-2-1-3-13(11)5-4-12-6-8-15-9-7-12/h1-3,10H,4-9H2
• InChIKey: NBOGVHMDHFRKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383135-71-5
• MDL Number: MFCD02665142
• PubChem SID: 160981420
• PubChem CID: 4438627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10033414
• LogD (pH = 7.4): 0.68056893
• Log P: 0.7094535
• Molar Refractivity: 59.2686 cm^3
• Polarizability: 22.39711 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false