5-ethynylpyridine-2-carboxylic acid

• ChemBase ID: 270469
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: n1c(C(=O)O)ccc(C#C)c1
• Canonical SMILES: C#Cc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C8H5NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h1,3-5H,(H,10,11)
• InChIKey: ZCSPZVBBZKXFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-ethynylpyridine-2-carboxylic acid
• Synonyms: 5-ethynylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11520015
• PubChem SID: 164326379
• PubChem CID: 568581

CALCULATED PROPERTIES

• Acid pKa: 1.0603123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.812862
• LogD (pH = 7.4): -2.3264058
• Log P: 0.22086243
• Molar Refractivity: 35.9576 cm^3
• Polarizability: 14.365242 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%