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

• ChemBase ID: 298065
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: Cc1cccnc1c1nc(cs1)c1ccncc1
• Canonical SMILES: Cc1cccnc1c1scc(n1)c1ccncc1
• InChI: InChI=1S/C14H11N3S/c1-10-3-2-6-16-13(10)14-17-12(9-18-14)11-4-7-15-8-5-11/h2-9H,1H3
• InChIKey: UTEGELYOFYTTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 3-methyl-2-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]pyridine
• Synonyms: 2-(3-Methyl-2-pyridyl)-4-(4-pyridyl)thiazole; 2-(3-甲基-2-吡啶基)-4-(4-吡啶基)噻唑

Database IDs

• MDL Number: MFCD16658866
• PubChem SID: 180683596
• PubChem CID: 73012431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1436048
• LogD (pH = 7.4): 3.153681
• Log P: 3.1538115
• Molar Refractivity: 81.4876 cm^3
• Polarizability: 29.345684 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• 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%