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

• ChemBase ID: 297885
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1cc(cnc1)c1nc(cs1)OC=O
• Canonical SMILES: O=COc1csc(n1)c1cccnc1
• InChI: InChI=1S/C9H6N2O2S/c12-6-13-8-5-14-9(11-8)7-2-1-3-10-4-7/h1-6H
• InChIKey: ZGSXETSZTNVJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39067-29-3
• MDL Number: MFCD00052304
• PubChem SID: 180683416
• PubChem CID: 73995260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5807709
• LogD (pH = 7.4): 1.5920106
• Log P: 1.5921562
• Molar Refractivity: 61.1665 cm^3
• Polarizability: 20.112638 Å^3
• Polar Surface Area: 52.08 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-P501A

Product Information

• Purity: 97%