1-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-2,5-dione

• ChemBase ID: 271547
• Molecular Formular: C7H5BrN2O2S
• Molecular Mass: 261.0958
• Monoisotopic Mass: 259.92551041
• SMILES: c1(N2C(=O)CCC2=O)sc(cn1)Br
• Canonical SMILES: O=C1CCC(=O)N1c1ncc(s1)Br
• InChI: InChI=1S/C7H5BrN2O2S/c8-4-3-9-7(13-4)10-5(11)1-2-6(10)12/h3H,1-2H2
• InChIKey: KNPVDHYVSUYHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-2,5-dione
• Synonyms: 1-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD12150021
• PubChem SID: 164327457
• PubChem CID: 50987374

CALCULATED PROPERTIES

• Acid pKa: 16.811672
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1659544
• LogD (pH = 7.4): 1.1659544
• Log P: 1.1659544
• Molar Refractivity: 48.4201 cm^3
• Polarizability: 19.277107 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.18

Product Information

• Purity: 95%