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

• ChemBase ID: 30968
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1c(scc1CC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccccn1
• InChI: InChI=1S/C10H8N2O2S/c13-9(14)5-7-6-15-10(12-7)8-3-1-2-4-11-8/h1-4,6H,5H2,(H,13,14)
• InChIKey: GVNODPPFELQGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01681558
• PubChem SID: 160994275
• PubChem CID: 214802

CALCULATED PROPERTIES

• Acid pKa: 4.1108294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44492534
• LogD (pH = 7.4): -1.2436737
• Log P: 1.8485854
• Molar Refractivity: 64.7747 cm^3
• Polarizability: 21.72085 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.656

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%