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

• ChemBase ID: 55452
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: c1c(nccc1c1scc(n1)CC(=O)O)CC.Cl
• Canonical SMILES: CCc1nccc(c1)c1scc(n1)CC(=O)O.Cl
• InChI: InChI=1S/C12H12N2O2S.ClH/c1-2-9-5-8(3-4-13-9)12-14-10(7-17-12)6-11(15)16;/h3-5,7H,2,6H2,1H3,(H,15,16);1H
• InChIKey: RWRGHGMERFRKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-ethylpyridin-4-yl)-1,3-thiazol-4-yl]acetic acid hydrochloride
• IUPAC Traditional name: [2-(2-ethylpyridin-4-yl)-1,3-thiazol-4-yl]acetic acid hydrochloride
• Synonyms: [2-(2-Ethylpyridin-4-yl)-1,3-thiazol-4-yl]-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18071420
• PubChem SID: 162060215
• PubChem CID: 56773574

CALCULATED PROPERTIES

• Acid pKa: 4.3546085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91627216
• LogD (pH = 7.4): -0.77310383
• Log P: 1.8094913
• Molar Refractivity: 74.3651 cm^3
• Polarizability: 25.300755 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false