methyl 3-(1H-pyrrol-2-yl)propanoate

• ChemBase ID: 174204
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1c[nH]c(c1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ccc[nH]1
• InChI: InChI=1S/C8H11NO2/c1-11-8(10)5-4-7-3-2-6-9-7/h2-3,6,9H,4-5H2,1H3
• InChIKey: UBOXXEGSGUIRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-pyrrol-2-yl)propanoate
• IUPAC Traditional name: methyl 3-(1H-pyrrol-2-yl)propanoate
• Synonyms: 2-(2-Methoxycarbonylethyl)pyrrole; 1H-Pyrrole-2-propanoic Acid Methyl Ester; Methyl 3-(2-Pyrrolyl)propanoate; Methyl 3-(1H-pyrrol-2-yl)propanoate

Database IDs

• CAS Number: 69917-80-2
• PubChem SID: 164230114
• PubChem CID: 14668764

CALCULATED PROPERTIES

• Acid pKa: 17.560812
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0454346
• LogD (pH = 7.4): 1.0454346
• Log P: 1.0454346
• Molar Refractivity: 41.526 cm^3
• Polarizability: 16.171822 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Clear to Light Yellow Liquid
• Boiling Point: 75°C/0/3mmHg.

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%