tert-butyl 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 289694
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: CC(C)(C)OC(=O)N1CCc2ncc(Br)cc2C1
• Canonical SMILES: Brc1cnc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8H2,1-3H3
• InChIKey: BWCWLVFPHPFTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-Butyl 3-bromo-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

Database IDs

• CAS Number: 1184950-48-8
• PubChem SID: 180675225
• PubChem CID: 66778468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4351065
• LogD (pH = 7.4): 2.4355738
• Log P: 2.4355798
• Molar Refractivity: 72.4988 cm^3
• Polarizability: 28.172024 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%