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

• ChemBase ID: 271808
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1(n(ccc1)CCN1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn1CCN1CCOCC1
• InChI: InChI=1S/C11H16N2O3/c14-11(15)10-2-1-3-13(10)5-4-12-6-8-16-9-7-12/h1-3H,4-9H2,(H,14,15)
• InChIKey: JLJLSVZPHCBNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05174978
• PubChem SID: 164327718
• PubChem CID: 43477036

CALCULATED PROPERTIES

• Acid pKa: 3.0473893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.03435
• LogD (pH = 7.4): -2.4353337
• Log P: -2.0292847
• Molar Refractivity: 59.9408 cm^3
• Polarizability: 22.862106 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.177

Product Information

• Purity: 95%