1,2-thiazole-3-carboxylic acid

• ChemBase ID: 65298
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: s1ccc(n1)C(=O)O
• Canonical SMILES: OC(=O)c1ccsn1
• InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7)
• InChIKey: BMPVWNJQCJQBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazole-3-carboxylic acid
• IUPAC Traditional name: 1,2-thiazole-3-carboxylic acid
• Synonyms: Isothiazole-3-carboxylic acid; 3-Carboxyisothiazole; Isothiazole-3-carboxylic acid 97%; 3-ISOTHIAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 4576-90-3
• MDL Number: MFCD09834765
• PubChem SID: 162031037
• PubChem CID: 559224

CALCULATED PROPERTIES

• Acid pKa: 3.1708233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3184273
• LogD (pH = 7.4): -2.4641545
• Log P: 0.98629254
• Molar Refractivity: 28.8832 cm^3
• Polarizability: 10.645507 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%