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

• ChemBase ID: 101636
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1(C(=O)O)cc(C#CCCCCCC)cnc1
• Canonical SMILES: CCCCCCC#Cc1cncc(c1)C(=O)O
• InChI: InChI=1S/C14H17NO2/c1-2-3-4-5-6-7-8-12-9-13(14(16)17)11-15-10-12/h9-11H,2-6H2,1H3,(H,16,17)
• InChIKey: QCJIZXKMWCHTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oct-1-yn-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(oct-1-yn-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-oct-1-ynylnicotinic acid

Database IDs

• CAS Number: 845266-29-7
• MDL Number: MFCD01763966
• PubChem SID: 162088071
• PubChem CID: 2822942

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8002803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8350185
• LogD (pH = 7.4): 0.32285827
• Log P: 3.4204276
• Molar Refractivity: 64.8354 cm^3
• Polarizability: 25.379793 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Purity: 97%