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

• ChemBase ID: 298524
• Molecular Formular: C14H9N3O2S
• Molecular Mass: 283.30516
• Monoisotopic Mass: 283.04154754
• SMILES: c1ccc(cc1)c1c(sc(n1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)c1ncccn1
• InChI: InChI=1S/C14H9N3O2S/c18-14(19)11-10(9-5-2-1-3-6-9)17-13(20-11)12-15-7-4-8-16-12/h1-8H,(H,18,19)
• InChIKey: WHQMAOALRPAUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-phenyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Phenyl-2-(2-pyrimidyl)thiazole-5-carboxylic acid; 4-苯基-2-(2-嘧啶基)噻唑-5-羧酸

Database IDs

• MDL Number: MFCD20265191
• PubChem SID: 180684055
• PubChem CID: 73995659

CALCULATED PROPERTIES

• Acid pKa: 3.1688852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85649806
• LogD (pH = 7.4): -0.33503652
• Log P: 3.1663933
• Molar Refractivity: 95.1117 cm^3
• Polarizability: 29.251717 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%