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

• ChemBase ID: 276303
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: n1c(scc1CC(=O)O)C(OCC)C
• Canonical SMILES: CC(c1nc(cs1)CC(=O)O)OCC
• InChI: InChI=1S/C9H13NO3S/c1-3-13-6(2)9-10-7(5-14-9)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
• InChIKey: QAENIAYDUDFSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382128
• PubChem SID: 164332213
• PubChem CID: 54594119

CALCULATED PROPERTIES

• Acid pKa: 4.065052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07831655
• LogD (pH = 7.4): -1.5933104
• Log P: 1.5301526
• Molar Refractivity: 52.3386 cm^3
• Polarizability: 20.458113 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%