2-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 60003
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1c(scc1CC(=O)O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)c1scc(n1)CC(=O)O
• InChI: InChI=1S/C13H14N2O2S/c1-2-3-10-6-9(4-5-14-10)13-15-11(8-18-13)7-12(16)17/h4-6,8H,2-3,7H2,1H3,(H,16,17)
• InChIKey: AHNMUQOPDXXTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(2-Propylpyridin-4-yl)-1,3-thiazol-4-yl]-acetic acid; 2-(2-(2-propylpyridin-4-yl)thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09749767
• PubChem SID: 162025744
• PubChem CID: 16394946

CALCULATED PROPERTIES

• Acid pKa: 4.341177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3601564
• LogD (pH = 7.4): -0.32956108
• Log P: 2.26769
• Molar Refractivity: 78.9661 cm^3
• Polarizability: 27.136024 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false