2-(1-ethoxyethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 277818
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(nc(sc1)C(OCC)C)C(=O)O
• Canonical SMILES: CC(c1nc(cs1)C(=O)O)OCC
• InChI: InChI=1S/C8H11NO3S/c1-3-12-5(2)7-9-6(4-13-7)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: NBBIVCFGEMSRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethoxyethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(1-ethoxyethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(1-ethoxyethyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19982433
• PubChem SID: 164333728
• PubChem CID: 53621909

CALCULATED PROPERTIES

• Acid pKa: 3.1723878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75363815
• LogD (pH = 7.4): -1.9002649
• Log P: 1.5499872
• Molar Refractivity: 48.2872 cm^3
• Polarizability: 18.635075 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%