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

• ChemBase ID: 33580
• Molecular Formular: C8H5N3O2S
• Molecular Mass: 207.2092
• Monoisotopic Mass: 207.01024742
• SMILES: c1(nc(sc1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cnccn1
• InChI: InChI=1S/C8H5N3O2S/c12-8(13)6-4-14-7(11-6)5-3-9-1-2-10-5/h1-4H,(H,12,13)
• InChIKey: FVGINDDZLLHQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrazin-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(pyrazin-2-yl)-1,3-thiazole-4-carboxylic acid; 2-Pyrazin-2-yl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 115311-44-9
• MDL Number: MFCD00111660
• PubChem SID: 160996887
• PubChem CID: 15623093

CALCULATED PROPERTIES

• Acid pKa: 3.16817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6565255
• LogD (pH = 7.4): -2.800152
• Log P: 0.65074754
• Molar Refractivity: 58.5664 cm^3
• Polarizability: 19.051405 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.49947
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%