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

• ChemBase ID: 298056
• Molecular Formular: C14H10N2OS
• Molecular Mass: 254.307
• Monoisotopic Mass: 254.05138395
• SMILES: c1cc(ccc1c1nc(cs1)c1ccncc1)O
• Canonical SMILES: Oc1ccc(cc1)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C14H10N2OS/c17-12-3-1-11(2-4-12)14-16-13(9-18-14)10-5-7-15-8-6-10/h1-9,17H
• InChIKey: LQBRVNWYMHKFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]phenol
• IUPAC Traditional name: 4-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]phenol
• Synonyms: 2-(4-Hydroxyphenyl)-4-(4-pyridyl)thiazole; 2-(4-羟基苯基)-4-(4-吡啶基)噻唑

Database IDs

• MDL Number: MFCD10693005
• PubChem SID: 180683587
• PubChem CID: 43120398

CALCULATED PROPERTIES

• Acid pKa: 9.2551775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.157956
• LogD (pH = 7.4): 3.1625307
• Log P: 3.1686468
• Molar Refractivity: 80.9562 cm^3
• Polarizability: 29.055021 Å^3
• Polar Surface Area: 46.01 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%