4-ethynyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 799195
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: [nH]1c(cc(c1)C#C)C(=O)O
• Canonical SMILES: C#Cc1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C7H5NO2/c1-2-5-3-6(7(9)10)8-4-5/h1,3-4,8H,(H,9,10)
• InChIKey: MBTSUUORHNNIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-ethynyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-ethynyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 69151-83-3

CALCULATED PROPERTIES

• Acid pKa: 3.5966663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1170241
• LogD (pH = 7.4): -2.5626507
• Log P: 0.7815493
• Molar Refractivity: 33.1228 cm^3
• Polarizability: 12.979471 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%