tert-butyl 7-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine-2-carboxylate

• ChemBase ID: 813755
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C1N(Cc2cc(ncc2C1)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(nc2)Cl)OC(C)(C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-5-4-9-7-15-11(14)6-10(9)8-16/h6-7H,4-5,8H2,1-3H3
• InChIKey: KWEUYGQXJOTAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-chloro-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
• Synonyms: tert-butyl 7-chloro-3,4-dihydro-2,6-naphthyridine-2(1H)-carboxylate

Database IDs

• CAS Number: 1060816-50-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4612162
• LogD (pH = 7.4): 2.4612255
• Log P: 2.4612257
• Molar Refractivity: 71.3199 cm^3
• Polarizability: 27.290161 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%