1,3-thiazole-4-carboxylic acid hydrobromide

• ChemBase ID: 13815
• Molecular Formular: C4H4BrNO2S
• Molecular Mass: 210.04906
• Monoisotopic Mass: 208.91461137
• SMILES: c1(ncsc1)C(=O)O.Br
• Canonical SMILES: OC(=O)c1cscn1.Br
• InChI: InChI=1S/C4H3NO2S.BrH/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);1H
• InChIKey: PTPAIKFTQURKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4-carboxylic acid hydrobromide
• IUPAC Traditional name: 1,3-thiazole-4-carboxylic acid hydrobromide
• Synonyms: Thiazole-4-carboxylic acid hydrobromide

Database IDs

• MDL Number: MFCD03426710
• PubChem SID: 160977122
• PubChem CID: 6603305

CALCULATED PROPERTIES

• Acid pKa: 3.1847303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6199708
• LogD (pH = 7.4): -2.7733085
• Log P: 0.67547184
• Molar Refractivity: 28.1506 cm^3
• Polarizability: 10.630528 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false