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

• ChemBase ID: 300098
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: Oc1c(cccc1)c1nc(sc1)N1CCCCC1
• Canonical SMILES: Oc1ccccc1c1csc(n1)N1CCCCC1
• InChI: InChI=1S/C14H16N2OS/c17-13-7-3-2-6-11(13)12-10-18-14(15-12)16-8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2
• InChIKey: CIZFLLFRDXZCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-yl)-1,3-thiazol-4-yl]phenol
• IUPAC Traditional name: 2-[2-(piperidin-1-yl)-1,3-thiazol-4-yl]phenol
• Synonyms: 4-(2-Hydroxyphenyl)-2-(1-piperidinyl)thiazole

Database IDs

• MDL Number: MFCD22682977

CALCULATED PROPERTIES

• Acid pKa: 9.083188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0039473
• LogD (pH = 7.4): 3.995352
• Log P: 4.004209
• Molar Refractivity: 74.0554 cm^3
• Polarizability: 29.269999 Å^3
• Polar Surface Area: 36.36 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%