3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrobromide

• ChemBase ID: 30869
• Molecular Formular: C6H9BrN2O2S
• Molecular Mass: 253.11686
• Monoisotopic Mass: 251.95681054
• SMILES: n1c(scc1CCC(=O)O)N.Br
• Canonical SMILES: Nc1nc(cs1)CCC(=O)O.Br
• InChI: InChI=1S/C6H8N2O2S.BrH/c7-6-8-4(3-11-6)1-2-5(9)10;/h3H,1-2H2,(H2,7,8)(H,9,10);1H
• InChIKey: QEONMDQZNCQLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrobromide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrobromide
• Synonyms: 3-(2-Amino-thiazol-4-yl)-propionic acid hydrobromide

Database IDs

• MDL Number: MFCD11506518
• PubChem SID: 160994176
• PubChem CID: 46736456

CALCULATED PROPERTIES

• Acid pKa: 3.210383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.060453
• LogD (pH = 7.4): -2.430133
• Log P: -0.89589685
• Molar Refractivity: 40.9249 cm^3
• Polarizability: 15.412821 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false