1-(5-bromopyrimidin-2-yl)-decahydroquinoline

• ChemBase ID: 812614
• Molecular Formular: C13H18BrN3
• Molecular Mass: 296.20612
• Monoisotopic Mass: 295.06840959
• SMILES: C1CC2C(CC1)CCCN2c1ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)N1CCCC2C1CCCC2
• InChI: InChI=1S/C13H18BrN3/c14-11-8-15-13(16-9-11)17-7-3-5-10-4-1-2-6-12(10)17/h8-10,12H,1-7H2
• InChIKey: PLHPFWWTEBHIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)-decahydroquinoline
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)-octahydro-2H-quinoline
• Synonyms: 1-(5-BROMO-PYRIMIDIN-2-YL)-DECAHYDRO-QUINOLINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7404127
• LogD (pH = 7.4): 3.7405949
• Log P: 3.740597
• Molar Refractivity: 73.0749 cm^3
• Polarizability: 27.573547 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%