4-(1,3-thiazol-2-yl)benzoic acid

• ChemBase ID: 101233
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(nccs1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nccs1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-3-1-7(2-4-8)9-11-5-6-14-9/h1-6H,(H,12,13)
• InChIKey: NCAPRAZCSUNRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-thiazol-2-yl)benzoic acid
• Synonyms: 4-(1,3-thiazol-2-yl)benzoic acid

Database IDs

• CAS Number: 266369-49-7
• MDL Number: MFCD08275675
• PubChem SID: 162087259
• PubChem CID: 23510471

CALCULATED PROPERTIES

• Acid pKa: 3.8617485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64816463
• LogD (pH = 7.4): -0.93024683
• Log P: 2.137626
• Molar Refractivity: 63.6242 cm^3
• Polarizability: 20.716366 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%