1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethan-1-ol

• ChemBase ID: 277944
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: c1(c(nc(s1)Cc1ccccc1)C)C(O)C
• Canonical SMILES: CC(c1sc(nc1C)Cc1ccccc1)O
• InChI: InChI=1S/C13H15NOS/c1-9-13(10(2)15)16-12(14-9)8-11-6-4-3-5-7-11/h3-7,10,15H,8H2,1-2H3
• InChIKey: KTWHUDHHHQIMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethanol
• Synonyms: 1-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD16112724
• PubChem SID: 164333854
• PubChem CID: 53621887

CALCULATED PROPERTIES

• Acid pKa: 14.133064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5020115
• LogD (pH = 7.4): 2.502472
• Log P: 2.502478
• Molar Refractivity: 66.0393 cm^3
• Polarizability: 25.510954 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%