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

• ChemBase ID: 266953
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(nc(sc1)c1ccc(cc1)OCCC)C(=O)O
• Canonical SMILES: CCCOc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C13H13NO3S/c1-2-7-17-10-5-3-9(4-6-10)12-14-11(8-18-12)13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
• InChIKey: FXCVRVCKPBCDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09707425
• PubChem SID: 164322863
• PubChem CID: 20987932

CALCULATED PROPERTIES

• Acid pKa: 3.1775486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1205626
• LogD (pH = 7.4): -0.02794061
• Log P: 3.4219012
• Molar Refractivity: 78.988 cm^3
• Polarizability: 26.942074 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 4.001

Product Information

• Purity: 95%