1,3-thiazole-2-carboxylic acid

• ChemBase ID: 66527
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: s1c(ncc1)C(=O)O
• Canonical SMILES: OC(=O)c1nccs1
• InChI: InChI=1S/C4H3NO2S/c6-4(7)3-5-1-2-8-3/h1-2H,(H,6,7)
• InChIKey: IJVLVRYLIMQVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 1,3-thiazole-2-carboxylic acid
• Synonyms: 2-Carboxy-1,3-thiazole; 1,3-Thiazole-2-carboxylic acid; Thiazole-2-carboxylic acid

Database IDs

• CAS Number: 14190-59-1
• MDL Number: MFCD02094169
• PubChem SID: 162032265
• PubChem CID: 2762733

CALCULATED PROPERTIES

• Acid pKa: 2.9605227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8337986
• LogD (pH = 7.4): -2.8122349
• Log P: 0.6671664
• Molar Refractivity: 27.9998 cm^3
• Polarizability: 10.637618 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91.5-93°C

Safety Information

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

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%