4-bromo-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase ID: 804850
• Molecular Formular: C7H9BrN2S
• Molecular Mass: 233.12876
• Monoisotopic Mass: 231.9669813
• SMILES: s1c(nc(c1)Br)N1CCCC1
• Canonical SMILES: Brc1csc(n1)N1CCCC1
• InChI: InChI=1S/C7H9BrN2S/c8-6-5-11-7(9-6)10-3-1-2-4-10/h5H,1-4H2
• InChIKey: ORTSNWTXFACJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-(pyrrolidin-1-yl)-1,3-thiazole
• Synonyms: 4-BROMO-2-(PYRROLIDIN-1-YL)THIAZOLE

Database IDs

• CAS Number: 1017781-56-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8043878
• LogD (pH = 7.4): 2.8044043
• Log P: 2.8044045
• Molar Refractivity: 51.1743 cm^3
• Polarizability: 18.88181 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%