1-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]ethan-1-ol

• ChemBase ID: 247952
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: s1c(c(nc1C(C)C)C)C(O)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(O)C)C
• InChI: InChI=1S/C9H15NOS/c1-5(2)9-10-6(3)8(12-9)7(4)11/h5,7,11H,1-4H3
• InChIKey: HELXURPRECQBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16112734
• PubChem SID: 164303862
• PubChem CID: 61806780

CALCULATED PROPERTIES

• Acid pKa: 14.161358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9109632
• LogD (pH = 7.4): 1.9116515
• Log P: 1.9116603
• Molar Refractivity: 50.5188 cm^3
• Polarizability: 19.613813 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%