tert-butyl 2-ethynyl-1H-pyrrole-1-carboxylate

• ChemBase ID: 168785
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1ccn(c1C#C)C(=O)OC(C)(C)C
• Canonical SMILES: C#Cc1cccn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,6-8H,2-4H3
• InChIKey: BXYGCGZVOKUUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-ethynyl-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-ethynylpyrrole-1-carboxylate
• Synonyms: 2-Ethynyl-1H-pyrrole-1-carboxylic Acid 1,1-Dimethylethyl Ester; 2-Ethynylpyrrole-1-carboxylic Acid, t-Butyl Ester

Database IDs

• CAS Number: 467435-75-2
• PubChem SID: 162262917
• PubChem CID: 29980128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1170263
• LogD (pH = 7.4): 2.1170263
• Log P: 2.1170263
• Molar Refractivity: 50.5661 cm^3
• Polarizability: 20.559639 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethy Acetate
• Apperance: Red to Brown Oil

Safety Information

• Storage Condition: -20°C Freezer