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

• ChemBase ID: 274062
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: s1c(c(nc1c1ccccc1)C)C(O)C
• Canonical SMILES: CC(c1sc(nc1C)c1ccccc1)O
• InChI: InChI=1S/C12H13NOS/c1-8-11(9(2)14)15-12(13-8)10-6-4-3-5-7-10/h3-7,9,14H,1-2H3
• InChIKey: TWMPDBIPOIJWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16155487
• PubChem SID: 164329972
• PubChem CID: 54593015

CALCULATED PROPERTIES

• Acid pKa: 14.088242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.569716
• LogD (pH = 7.4): 2.569842
• Log P: 2.5698438
• Molar Refractivity: 71.9783 cm^3
• Polarizability: 24.43536 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%