2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide

• ChemBase ID: 44555
• Molecular Formular: C11H11BrN2O3S
• Molecular Mass: 331.18564
• Monoisotopic Mass: 329.96737522
• SMILES: c1(nc(sc1)Nc1ccc(cc1)OC)C(=O)O.Br
• Canonical SMILES: COc1ccc(cc1)Nc1scc(n1)C(=O)O.Br
• InChI: InChI=1S/C11H10N2O3S.BrH/c1-16-8-4-2-7(3-5-8)12-11-13-9(6-17-11)10(14)15;/h2-6H,1H3,(H,12,13)(H,14,15);1H
• InChIKey: RYZREMLIKQFURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide
• Synonyms: 2-(4-Methoxyanilino)-1,3-thiazole-4-carboxylicacid hydrobromide; 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylic acid hydrobromide; 2-(4-Methoxyanilino)-1,3-thiazole-4-carboxylic acid hydrobromide; 4-[(4-Carboxy-1,3-thiazol-2-yl)amino]anisole hydrobromide; 2-[(4-Methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide

Database IDs

• CAS Number: 1134600-62-6
• MDL Number: MFCD09027184
• PubChem SID: 162049318
• PubChem CID: 24213887

CALCULATED PROPERTIES

• Acid pKa: 3.9253416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0571703
• LogD (pH = 7.4): -0.5602302
• Log P: 2.6419764
• Molar Refractivity: 62.5733 cm^3
• Polarizability: 23.781263 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237 °C; 235-237°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%