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

• ChemBase ID: 267775
• Molecular Formular: C10H7NO3S
• Molecular Mass: 221.23248
• Monoisotopic Mass: 221.01466409
• SMILES: c1(nc(sc1)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H7NO3S/c12-7-3-1-6(2-4-7)9-11-8(5-15-9)10(13)14/h1-5,12H,(H,13,14)
• InChIKey: YSKMZPAUCUGNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11179450
• PubChem SID: 164323685
• PubChem CID: 15623082

CALCULATED PROPERTIES

• Acid pKa: 3.1775746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09526863
• LogD (pH = 7.4): -1.0589787
• Log P: 2.3966768
• Molar Refractivity: 65.2331 cm^3
• Polarizability: 21.375843 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%