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

• ChemBase ID: 268111
• Molecular Formular: C8H5N3O2S
• Molecular Mass: 207.2092
• Monoisotopic Mass: 207.01024742
• SMILES: c1(sc(nc1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1cnccn1
• InChI: InChI=1S/C8H5N3O2S/c12-8(13)6-4-11-7(14-6)5-3-9-1-2-10-5/h1-4H,(H,12,13)
• InChIKey: QAZOAINNLAABAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12066280
• PubChem SID: 164324021
• PubChem CID: 43807316

CALCULATED PROPERTIES

• Acid pKa: 3.1952496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8845466
• LogD (pH = 7.4): -3.048962
• Log P: 0.39733663
• Molar Refractivity: 58.7225 cm^3
• Polarizability: 19.056297 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%