2-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 234853
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: n1c(scc1CC(=O)O)C(OC)C
• Canonical SMILES: COC(c1scc(n1)CC(=O)O)C
• InChI: InChI=1S/C8H11NO3S/c1-5(12-2)8-9-6(4-13-8)3-7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: OMGMGPBSOPZPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(1-methoxyethyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD21938391
• PubChem SID: 164290763
• PubChem CID: 71755377

CALCULATED PROPERTIES

• Acid pKa: 3.9244924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4159103
• LogD (pH = 7.4): -2.0312495
• Log P: 1.1733446
• Molar Refractivity: 47.59 cm^3
• Polarizability: 18.638903 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%