3-(1,3-thiazol-2-yloxy)benzoic acid

• ChemBase ID: 276922
• Molecular Formular: C10H7NO3S
• Molecular Mass: 221.23248
• Monoisotopic Mass: 221.01466409
• SMILES: c1(nccs1)Oc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1nccs1
• InChI: InChI=1S/C10H7NO3S/c12-9(13)7-2-1-3-8(6-7)14-10-11-4-5-15-10/h1-6H,(H,12,13)
• InChIKey: MLQUPWHFFILBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-(1,3-thiazol-2-yloxy)benzoic acid
• Synonyms: 3-(1,3-thiazol-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD14658082
• PubChem SID: 164332832
• PubChem CID: 54594427

CALCULATED PROPERTIES

• Acid pKa: 3.8151968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78656256
• LogD (pH = 7.4): -0.7812155
• Log P: 2.4741588
• Molar Refractivity: 54.2367 cm^3
• Polarizability: 20.847672 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%