3-bromo-5-chloro-2-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 290589
• Molecular Formular: C9H10BrClN2
• Molecular Mass: 261.5461
• Monoisotopic Mass: 259.97158801
• SMILES: Clc1cnc(N2CCCC2)c(Br)c1
• Canonical SMILES: Clc1cnc(c(c1)Br)N1CCCC1
• InChI: InChI=1S/C9H10BrClN2/c10-8-5-7(11)6-12-9(8)13-3-1-2-4-13/h5-6H,1-4H2
• InChIKey: WHPFBMNHSUDQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-chloro-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 3-Bromo-5-chloro-2-(pyrrolidin-1-yl)pyridine

Database IDs

• CAS Number: 1199773-44-8
• PubChem SID: 180676120
• PubChem CID: 53217370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2357967
• LogD (pH = 7.4): 3.2366586
• Log P: 3.2366695
• Molar Refractivity: 58.6118 cm^3
• Polarizability: 21.974691 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%