2-(3-chlorophenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 807526
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: s1c(ncc1C(=O)O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-3-1-2-6(4-7)9-12-5-8(15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: GMTASVFGLFONMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3-CHLORO-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.229282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79656875
• LogD (pH = 7.4): -0.39016336
• Log P: 3.050876
• Molar Refractivity: 68.2131 cm^3
• Polarizability: 22.659021 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%