2-[5-methyl-2-(pyrazin-2-yl)-1,3-thiazol-4-yl]phenol

• ChemBase ID: 299937
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: Cc1c(nc(s1)c1cnccn1)c1ccccc1O
• Canonical SMILES: Cc1sc(nc1c1ccccc1O)c1cnccn1
• InChI: InChI=1S/C14H11N3OS/c1-9-13(10-4-2-3-5-12(10)18)17-14(19-9)11-8-15-6-7-16-11/h2-8,18H,1H3
• InChIKey: KZULLDYWHHCHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(pyrazin-2-yl)-1,3-thiazol-4-yl]phenol
• IUPAC Traditional name: 2-[5-methyl-2-(pyrazin-2-yl)-1,3-thiazol-4-yl]phenol
• Synonyms: 4-(2-Hydroxyphenyl)-5-methyl-2-(2-pyrazinyl)thiazole

Database IDs

• MDL Number: MFCD22682936
• PubChem SID: 180685468
• PubChem CID: 73996297

CALCULATED PROPERTIES

• Acid pKa: 9.09914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9825761
• LogD (pH = 7.4): 2.9741466
• Log P: 2.9826856
• Molar Refractivity: 83.4836 cm^3
• Polarizability: 29.928625 Å^3
• Polar Surface Area: 58.9 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: 26-37-60
• 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%