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

• ChemBase ID: 306402
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: n1c(CC(=O)O)csc1
• Canonical SMILES: OC(=O)Cc1cscn1
• InChI: InChI=1S/C5H5NO2S/c7-5(8)1-4-2-9-3-6-4/h2-3H,1H2,(H,7,8)
• InChIKey: PISMJKGQNDOCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: 1,3-thiazol-4-ylacetic acid
• Synonyms: 1,3-thiazol-4-ylacetic acid

Database IDs

• CAS Number: 7504-44-1
• MDL Number: MFCD09991935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.221717
• LogD (pH = 7.4): -2.6796453
• Log P: 0.37815058
• Molar Refractivity: 32.202 cm^3
• Polarizability: 12.436548 Å^3
• Polar Surface Area: 50.19 Å^2