tert-butyl 2,3-diamino-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 801896
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(c(nc2CCN(Cc2c1)C(=O)OC(C)(C)C)N)N
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(n2)N)N)OC(C)(C)C
• InChI: InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-5-4-10-8(7-17)6-9(14)11(15)16-10/h6H,4-5,7,14H2,1-3H3,(H2,15,16)
• InChIKey: HFIUIKDYYURYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3-diamino-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2,3-diamino-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: TERT-BUTYL 2,3-DIAMINO-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3652343
• LogD (pH = 7.4): 0.5561219
• Log P: 0.60343283
• Molar Refractivity: 74.5903 cm^3
• Polarizability: 27.633356 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%