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

• ChemBase ID: 235316
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: c1(nc(sc1)C(OC)C)C(=O)O
• Canonical SMILES: CC(c1nc(cs1)C(=O)O)OC
• InChI: InChI=1S/C7H9NO3S/c1-4(11-2)6-8-5(3-12-6)7(9)10/h3-4H,1-2H3,(H,9,10)
• InChIKey: PWLBVWDXWWBOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21873189
• PubChem SID: 164291226
• PubChem CID: 71755480

CALCULATED PROPERTIES

• Acid pKa: 3.1723893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1104453
• LogD (pH = 7.4): -2.2570727
• Log P: 1.1931792
• Molar Refractivity: 43.5386 cm^3
• Polarizability: 16.820454 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%