2-(1,3-thiazol-2-yl)acetic acid

• ChemBase ID: 70725
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1c(ncc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nccs1
• InChI: InChI=1S/C5H5NO2S/c7-5(8)3-4-6-1-2-9-4/h1-2H,3H2,(H,7,8)
• InChIKey: YXTMFYBABGJSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)acetic acid
• IUPAC Traditional name: 1,3-thiazol-2-ylacetic acid
• Synonyms: 2-Thiazoleacetic acid

Database IDs

• CAS Number: 188937-16-8
• MDL Number: MFCD02094168
• PubChem SID: 162036438
• PubChem CID: 21220663

CALCULATED PROPERTIES

• Acid pKa: 3.8012195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3082528
• LogD (pH = 7.4): -2.7152917
• Log P: 0.29279828
• Molar Refractivity: 32.0512 cm^3
• Polarizability: 12.438555 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%