4-(5-pentylpyridin-2-yl)benzoic acid

• ChemBase ID: 71458
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: n1c(c2ccc(C(=O)O)cc2)ccc(c1)CCCCC
• Canonical SMILES: CCCCCc1ccc(nc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19NO2/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20/h6-12H,2-5H2,1H3,(H,19,20)
• InChIKey: LLDGJJJHJCIBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-pentylpyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5-pentylpyridin-2-yl)benzoic acid
• Synonyms: 4-(5-Pentylpyridin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD00691425
• PubChem SID: 162037047
• PubChem CID: 2053671

CALCULATED PROPERTIES

• Acid pKa: 3.6429503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1576605
• LogD (pH = 7.4): 1.583821
• Log P: 3.7120316
• Molar Refractivity: 79.3667 cm^3
• Polarizability: 31.863987 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.37

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%