1-(2,2-diethoxyethyl)-1H-pyrrole

• ChemBase ID: 803924
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: n1(cccc1)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1cccc1)OCC
• InChI: InChI=1S/C10H17NO2/c1-3-12-10(13-4-2)9-11-7-5-6-8-11/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: XVGFJCLDQNRKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)pyrrole
• Synonyms: 1-(2,2-DIETHOXYETHYL)PYRROLE

Database IDs

• CAS Number: 136927-42-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.222349
• LogD (pH = 7.4): 2.222349
• Log P: 2.222349
• Molar Refractivity: 52.0353 cm^3
• Polarizability: 20.386827 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%