4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 80702
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: n1cc(ncc1)c1nc(c(s1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cnccn1
• InChI: InChI=1S/C9H7N3O2S/c1-5-7(9(13)14)15-8(12-5)6-4-10-2-3-11-6/h2-4H,1H3,(H,13,14)
• InChIKey: XDZXQDHRHGIPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(5-Carboxy-4-methyl-1,3-thiazol-2-yl)pyrazine; 4-Methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid; 5-Carboxy-4-methyl-2-(pyrazin-2-yl)-1,3-thiazole; 4-methyl-2-(2-pyrazinyl)-1,3-thiazole-5-carboxylic acid; 2-(2-Pyrazinyl)-4-methylthiazole-5-carboxylic acid; 4-Methyl-2-(2-pyrazinyl)thiazole-5-carboxylic acid; 4-甲基-2-(2-吡嗪基)噻唑-5-羧酸

Database IDs

• CAS Number: 216959-92-1
• MDL Number: MFCD00111662
• PubChem SID: 162067822
• PubChem CID: 2776505

CALCULATED PROPERTIES

• Acid pKa: 3.0431163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8945943
• LogD (pH = 7.4): -2.9405627
• Log P: 0.5287068
• Molar Refractivity: 63.314 cm^3
• Polarizability: 20.799839 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7N3O2S

DETAILS

Sigma Aldrich - 733636

Packaging
500 mg in glass bottle