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

• ChemBase ID: 803926
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: n1(c(ccc1)C(=O)N)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1cccc1C(=O)N)OCC
• InChI: InChI=1S/C11H18N2O3/c1-3-15-10(16-4-2)8-13-7-5-6-9(13)11(12)14/h5-7,10H,3-4,8H2,1-2H3,(H2,12,14)
• InChIKey: NQSDPBPNALYIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136927-44-1

CALCULATED PROPERTIES

• Acid pKa: 15.267174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99299014
• LogD (pH = 7.4): 0.9929904
• Log P: 0.9929904
• Molar Refractivity: 60.9912 cm^3
• Polarizability: 23.261976 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%