3-ethynylpyridine-2-carboxylic acid

• ChemBase ID: 799159
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: OC(=O)c1c(cccn1)C#C
• Canonical SMILES: C#Cc1cccnc1C(=O)O
• InChI: InChI=1S/C8H5NO2/c1-2-6-4-3-5-9-7(6)8(10)11/h1,3-5H,(H,10,11)
• InChIKey: JPABZBDDPFNSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-ethynylpyridine-2-carboxylic acid
• Synonyms: 3-ethynylpicolinic acid

Database IDs

• CAS Number: 219623-05-9

CALCULATED PROPERTIES

• Acid pKa: 0.69684553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0190301
• LogD (pH = 7.4): -2.3878577
• Log P: -0.33730716
• Molar Refractivity: 35.9576 cm^3
• Polarizability: 14.367231 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%