5-(hex-1-yn-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 74085
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1cc(cc(c1)C#CCCCC)C(=O)O
• Canonical SMILES: CCCCC#Cc1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)
• InChIKey: FKWDNFDBDZUPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hex-1-yn-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(hex-1-yn-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-hex-1-ynylnicotinic acid; 5-Hex-1-yn-ylpyridine-3-carboxylic acid

Database IDs

• CAS Number: 306935-31-9
• MDL Number: MFCD00830967
• PubChem SID: 162039004
• PubChem CID: 2736516

CALCULATED PROPERTIES

• Acid pKa: 3.8002803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9458812
• LogD (pH = 7.4): -0.56627905
• Log P: 2.5312903
• Molar Refractivity: 55.6334 cm^3
• Polarizability: 21.700203 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%