5-(2-phenylethynyl)pyridine-3-carboxylic acid

• ChemBase ID: 82873
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: n1cc(cc(c1)C#Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
• InChIKey: DXJZBANECHYHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethynyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-phenylethynyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-phenyleth-1-ynyl)nicotinic acid; 5-(Phenylethynyl)pyridine-3-carboxylic acid; 5-(Phenylethynyl)nicotinic acid

Database IDs

• CAS Number: 175203-69-7
• MDL Number: MFCD00174055
• PubChem SID: 162069992
• PubChem CID: 2779236

CALCULATED PROPERTIES

• Acid pKa: 3.7135572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7414284
• LogD (pH = 7.4): -0.7686848
• Log P: 2.5342257
• Molar Refractivity: 58.9939 cm^3
• Polarizability: 23.9139 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-247°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%