4-phenyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl formate

• ChemBase ID: 297878
• Molecular Formular: C15H10N2O2S
• Molecular Mass: 282.3171
• Monoisotopic Mass: 282.04629857
• SMILES: c1ccc(cc1)c1c(sc(n1)c1ccncc1)OC=O
• Canonical SMILES: O=COc1sc(nc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C15H10N2O2S/c18-10-19-15-13(11-4-2-1-3-5-11)17-14(20-15)12-6-8-16-9-7-12/h1-10H
• InChIKey: ZRWRPTGFLMAEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl formate
• IUPAC Traditional name: 4-phenyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl formate
• Synonyms: 4-Phenyl-2-(4-pyridyl)thiazole-5-carboxylic acid; 4-苯基-2-(4-吡啶基)噻唑-5-羧酸

Database IDs

• MDL Number: MFCD16251576
• PubChem SID: 180683409
• PubChem CID: 73995258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.193665
• LogD (pH = 7.4): 3.196731
• Log P: 3.1967704
• Molar Refractivity: 84.7771 cm^3
• Polarizability: 31.038916 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• 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-P501A

Product Information

• Purity: 97%