2,5-dimethyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 31403
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: n1(c(c(cc1C)C=O)C)CCN1CCOCC1
• Canonical SMILES: O=Cc1cc(n(c1C)CCN1CCOCC1)C
• InChI: InChI=1S/C13H20N2O2/c1-11-9-13(10-16)12(2)15(11)4-3-14-5-7-17-8-6-14/h9-10H,3-8H2,1-2H3
• InChIKey: QWLYDRSDAWRCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-[2-(morpholin-4-yl)ethyl]pyrrole-3-carbaldehyde
• Synonyms: 2,5-dimethyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-3-carbaldehyde; 2,5-Dimethyl-1-(2-morpholin-4-yl-ethyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07400631
• PubChem SID: 160994710
• PubChem CID: 6497120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19125573
• LogD (pH = 7.4): 1.1421413
• Log P: 1.188575
• Molar Refractivity: 69.6905 cm^3
• Polarizability: 25.921173 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.779

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%