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

• ChemBase ID: 249686
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: n1c(scc1CC(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C11H9NO3S/c13-9-3-1-7(2-4-9)11-12-8(6-16-11)5-10(14)15/h1-4,6,13H,5H2,(H,14,15)
• InChIKey: RBZPOPOXHFIWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23551-34-0
• MDL Number: MFCD06739820
• PubChem SID: 164305596
• PubChem CID: 5375225

CALCULATED PROPERTIES

• Acid pKa: 4.16245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0072466
• LogD (pH = 7.4): -0.69781065
• Log P: 2.376842
• Molar Refractivity: 69.2845 cm^3
• Polarizability: 23.208782 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%