3-(3-bromopyridin-2-yl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 795688
• Molecular Formular: C14H20BrN3
• Molecular Mass: 310.2327
• Monoisotopic Mass: 309.08405966
• SMILES: C1CN(CCC21CCNCC2)c1ncccc1Br
• Canonical SMILES: Brc1cccnc1N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H20BrN3/c15-12-2-1-7-17-13(12)18-10-5-14(6-11-18)3-8-16-9-4-14/h1-2,7,16H,3-6,8-11H2
• InChIKey: WQARLFPHUXGADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromopyridin-2-yl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(3-bromopyridin-2-yl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(3-BroMopyridin-2-yl)-3,9-diazaspiro[5.5]undecane

Database IDs

• CAS Number: 1026036-57-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7889078
• LogD (pH = 7.4): -0.23457693
• Log P: 2.5243156
• Molar Refractivity: 78.6619 cm^3
• Polarizability: 29.943558 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%