tert-butyl decahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 799676
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C1CNC2CCN(CC2C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2C(C1)CCCN2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-6-11-10(9-15)5-4-7-14-11/h10-11,14H,4-9H2,1-3H3
• InChIKey: WHVRANRQYMSGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl decahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl octahydro-1H-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-butyl octahydro-1,6-naphthyridine-6(7H)-carboxylate

Database IDs

• CAS Number: 616875-90-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0469172
• LogD (pH = 7.4): -1.5842565
• Log P: 1.1844321
• Molar Refractivity: 67.1307 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%