4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]pyridine

• ChemBase ID: 300264
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: c1ccnc(c1)Cc1nc(cs1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1csc(n1)Cc1ccccn1
• InChI: InChI=1S/C14H11N3S/c1-2-6-16-12(3-1)9-14-17-13(10-18-14)11-4-7-15-8-5-11/h1-8,10H,9H2
• InChIKey: RFXGELSJVHDCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]pyridine
• IUPAC Traditional name: 4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]pyridine
• Synonyms: 4-(4-Pyridyl)-2-(2-pyridylmethyl)thiazole

Database IDs

• MDL Number: MFCD22683021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.538745
• LogD (pH = 7.4): 2.572582
• Log P: 2.5730243
• Molar Refractivity: 70.5074 cm^3
• Polarizability: 28.622292 Å^3
• Polar Surface Area: 38.67 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: 26-37-60
• 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%