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

• ChemBase ID: 242695
• Molecular Formular: C9H15NO2S
• Molecular Mass: 201.2859
• Monoisotopic Mass: 201.08234973
• SMILES: c1(c(nc(s1)CCOC)C)C(O)C
• Canonical SMILES: COCCc1nc(c(s1)C(O)C)C
• InChI: InChI=1S/C9H15NO2S/c1-6-9(7(2)11)13-8(10-6)4-5-12-3/h7,11H,4-5H2,1-3H3
• InChIKey: GYXVNLMCQTXZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16112747
• PubChem SID: 164298605
• PubChem CID: 61805818

CALCULATED PROPERTIES

• Acid pKa: 14.142274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7304753
• LogD (pH = 7.4): 0.7310223
• Log P: 0.7310294
• Molar Refractivity: 52.4702 cm^3
• Polarizability: 20.338734 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%