2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 283332
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(sc(nc1)C(OCC)C)C(=O)O
• Canonical SMILES: CC(c1ncc(s1)C(=O)O)OCC
• InChI: InChI=1S/C8H11NO3S/c1-3-12-5(2)7-9-4-6(13-7)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: TWSLWHULHAEKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD20346356
• PubChem SID: 180668863
• PubChem CID: 54595729

CALCULATED PROPERTIES

• Acid pKa: 3.1899264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99106365
• LogD (pH = 7.4): -2.1507845
• Log P: 1.2965763
• Molar Refractivity: 48.4433 cm^3
• Polarizability: 18.638956 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%