2-methyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 43250
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1nc(cs1)C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: ZHDRDZMTEOIWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Methyl-1,3-thiazole-4-carboxylic acid; 2-Methylthiazole-4-carboxylic acid; 2-Methyl-1,3-thiazole-4-carboxylic acid; 2-Methyl-thiazole-4-carboxylic acid; 2-methylthiazole-4-carboxylic acid; 2-甲基-1,3-噻唑-4-羧酸; 2-甲基噻唑-4-甲酸

Database IDs

• CAS Number: 35272-15-2; 35272-15-5
• MDL Number: MFCD03407332
• PubChem SID: 162048013
• PubChem CID: 284728

CALCULATED PROPERTIES

• Acid pKa: 3.2074184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4945257
• LogD (pH = 7.4): -2.6497955
• Log P: 0.79853654
• Molar Refractivity: 32.5913 cm^3
• Polarizability: 12.3592 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 145-150 °C; 145-150°C; 146 - 148 °C; 146-148°C
• Partition Coefficient: 0.778
• Hydrophobicity(logP): 1.511

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 2
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NO2S

DETAILS

Sigma Aldrich - 718440

Packaging
1, 5 g in glass bottle