1-[2-(5-bromo-4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 62072
• Molecular Formular: C10H13BrN2OS
• Molecular Mass: 289.19202
• Monoisotopic Mass: 287.99319605
• SMILES: c1(sc(c(n1)C)Br)C1N(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC1c1nc(c(s1)Br)C
• InChI: InChI=1S/C10H13BrN2OS/c1-6-9(11)15-10(12-6)8-4-3-5-13(8)7(2)14/h8H,3-5H2,1-2H3
• InChIKey: GWQARNCIVGROQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-bromo-4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-bromo-4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[2-(5-Bromo-4-methyl-thiazol-2-yl)-pyrrolidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD16621972
• PubChem SID: 162027811
• PubChem CID: 66509617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5573577
• LogD (pH = 7.4): 1.5573685
• Log P: 1.5573686
• Molar Refractivity: 62.0678 cm^3
• Polarizability: 24.386166 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false