2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 269160
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1(nc(CC(=O)O)cs1)c1nccnc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cnccn1
• InChI: InChI=1S/C9H7N3O2S/c13-8(14)3-6-5-15-9(12-6)7-4-10-1-2-11-7/h1-2,4-5H,3H2,(H,13,14)
• InChIKey: KLAFFMMZAAUZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD00111663
• PubChem SID: 164325070
• PubChem CID: 2740344

CALCULATED PROPERTIES

• Acid pKa: 3.7460198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1235578
• LogD (pH = 7.4): -2.6554856
• Log P: 0.63091296
• Molar Refractivity: 62.6178 cm^3
• Polarizability: 20.87735 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.309

Product Information

• Purity: 95%