2-(ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 54864
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: c1(nc(sc1)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1nc(cs1)C(=O)O
• InChI: InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)
• InChIKey: CDZCZDWBECKRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Ethoxycarbonyl)thiazole-4-carboxylic acid; 2-(Ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 911466-96-1
• MDL Number: MFCD11110995
• PubChem SID: 162059627
• PubChem CID: 53487863

CALCULATED PROPERTIES

• Acid pKa: 3.1539953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1070875
• LogD (pH = 7.4): -2.2398887
• Log P: 1.2133017
• Molar Refractivity: 44.4017 cm^3
• Polarizability: 16.998753 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%