4-(prop-1-yn-1-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 799193
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: [nH]1c(cc(c1)C#CC)C=O
• Canonical SMILES: CC#Cc1c[nH]c(c1)C=O
• InChI: InChI=1S/C8H7NO/c1-2-3-7-4-8(6-10)9-5-7/h4-6,9H,1H3
• InChIKey: CGESGUFTJMTQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-1-yn-1-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-(prop-1-yn-1-yl)-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-(prop-1-ynyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 500780-79-0

CALCULATED PROPERTIES

• Acid pKa: 13.780838
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6728988
• LogD (pH = 7.4): 1.6728987
• Log P: 1.6728988
• Molar Refractivity: 37.9514 cm^3
• Polarizability: 14.349044 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%