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

• ChemBase ID: 804171
• Molecular Formular: C7H9BrN2S
• Molecular Mass: 233.12876
• Monoisotopic Mass: 231.9669813
• SMILES: s1c(ncc1Br)N1CCCC1
• Canonical SMILES: Brc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C7H9BrN2S/c8-6-5-9-7(11-6)10-3-1-2-4-10/h5H,1-4H2
• InChIKey: ZKEGFBGVGXMOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-(pyrrolidin-1-yl)-1,3-thiazole
• Synonyms: 5-BROMO-2-PYRROLIDINOTHIAZOLE

Database IDs

• CAS Number: 933696-74-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7647412
• LogD (pH = 7.4): 2.7648768
• Log P: 2.7648785
• Molar Refractivity: 49.492 cm^3
• Polarizability: 18.865532 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%