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

• ChemBase ID: 18197
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1c(scc1CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccncc1
• InChI: InChI=1S/C10H8N2O2S/c13-9(14)5-8-6-15-10(12-8)7-1-3-11-4-2-7/h1-4,6H,5H2,(H,13,14)
• InChIKey: PFZMTUMYAYZFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739822
• PubChem SID: 160981504
• PubChem CID: 6484278

CALCULATED PROPERTIES

• Acid pKa: 4.320144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.046921153
• LogD (pH = 7.4): -1.630903
• Log P: 1.0488957
• Molar Refractivity: 65.1467 cm^3
• Polarizability: 21.709208 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false