6-ethynylpyridine-3-carboxylic acid

• ChemBase ID: 270517
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: c1(C(=O)O)cnc(C#C)cc1
• Canonical SMILES: C#Cc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H5NO2/c1-2-7-4-3-6(5-9-7)8(10)11/h1,3-5H,(H,10,11)
• InChIKey: YILQLEDPZCOECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-ethynylpyridine-3-carboxylic acid
• Synonyms: 6-ethynylpyridine-3-carboxylic acid; 6-ethynylnicotinic acid

Database IDs

• CAS Number: 450368-21-5; 452333-53-8
• MDL Number: MFCD11109685
• PubChem SID: 164326427
• PubChem CID: 17774328

CALCULATED PROPERTIES

• Acid pKa: 3.7879913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79320884
• LogD (pH = 7.4): -2.3312144
• Log P: 0.8311662
• Molar Refractivity: 35.9576 cm^3
• Polarizability: 14.362098 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%; 98%