4-(1,3-thiazol-4-yl)benzoic acid

• ChemBase ID: 236900
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: n1c(c2ccc(C(=O)O)cc2)csc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cscn1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-3-1-7(2-4-8)9-5-14-6-11-9/h1-6H,(H,12,13)
• InChIKey: DJJLKDMESZPSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-thiazol-4-yl)benzoic acid
• Synonyms: 4-(1,3-thiazol-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD11640416
• PubChem SID: 164292810
• PubChem CID: 43314757

CALCULATED PROPERTIES

• Acid pKa: 3.9159694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7289316
• LogD (pH = 7.4): -0.8844203
• Log P: 2.3226972
• Molar Refractivity: 53.2868 cm^3
• Polarizability: 21.37371 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%