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

• ChemBase ID: 12775
• Molecular Formular: C11H10BrNO2S
• Molecular Mass: 300.1716
• Monoisotopic Mass: 298.96156157
• SMILES: c1c(ccc(c1)C(=O)O)c1nc(sc1)C.Br
• Canonical SMILES: OC(=O)c1ccc(cc1)c1csc(n1)C.Br
• InChI: InChI=1S/C11H9NO2S.BrH/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14;/h2-6H,1H3,(H,13,14);1H
• InChIKey: JXQSRFQWSFCQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01204078
• PubChem SID: 160976082
• PubChem CID: 6603383

CALCULATED PROPERTIES

• Acid pKa: 3.9324713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8507369
• LogD (pH = 7.4): -0.76179016
• Log P: 2.2686782
• Molar Refractivity: 57.7275 cm^3
• Polarizability: 23.131657 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false