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

• ChemBase ID: 298813
• Molecular Formular: C14H9N3O2S
• Molecular Mass: 283.30516
• Monoisotopic Mass: 283.04154754
• SMILES: c1ccc(cc1)c1c(sc(n1)c1cnccn1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)c1cnccn1
• InChI: InChI=1S/C14H9N3O2S/c18-14(19)12-11(9-4-2-1-3-5-9)17-13(20-12)10-8-15-6-7-16-10/h1-8H,(H,18,19)
• InChIKey: ZCNOYYRPSQWYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-phenyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Phenyl-2-(2-pyrazinyl)thiazole-5-carboxylic acid; 4-苯基-2-(2-吡嗪基)噻唑-5-羧酸

Database IDs

• MDL Number: MFCD20265306
• PubChem SID: 180684344
• PubChem CID: 73995903

CALCULATED PROPERTIES

• Acid pKa: 3.1861465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13999106
• LogD (pH = 7.4): -1.0174584
• Log P: 2.4304123
• Molar Refractivity: 83.4867 cm^3
• Polarizability: 29.908531 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%