2-[4-(propan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 266802
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(nc(sc1)c1ccc(OC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)c1scc(n1)C(=O)O)C
• InChI: InChI=1S/C13H13NO3S/c1-8(2)17-10-5-3-9(4-6-10)12-14-11(7-18-12)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: LLGQEFDWPCXNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-isopropoxyphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[4-(propan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12874335
• PubChem SID: 164322712
• PubChem CID: 46065534

CALCULATED PROPERTIES

• Acid pKa: 3.1775434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0146143
• LogD (pH = 7.4): -0.13388814
• Log P: 3.3159537
• Molar Refractivity: 78.8828 cm^3
• Polarizability: 26.94196 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.781

Product Information

• Purity: 95%