6-ethynylpyridine-2-carboxylic acid

• ChemBase ID: 292807
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: O=C(O)c1nc(C#C)ccc1
• Canonical SMILES: C#Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H5NO2/c1-2-6-4-3-5-7(9-6)8(10)11/h1,3-5H,(H,10,11)
• InChIKey: UANOXJFTBHFTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-ethynylpyridine-2-carboxylic acid
• Synonyms: 6-Ethynylpicolinic acid

Database IDs

• CAS Number: 1256824-26-6
• PubChem SID: 180678338
• PubChem CID: 17774406

CALCULATED PROPERTIES

• Acid pKa: 0.810985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5568211
• LogD (pH = 7.4): -2.0010397
• Log P: 1.3356923
• Molar Refractivity: 35.5856 cm^3
• Polarizability: 14.368053 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%