tert-butyl 7-(3-aminopropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate

• ChemBase ID: 800882
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C1CN(c2nc(ccc2C1)CCCN)C(=O)OC(C)(C)C
• Canonical SMILES: NCCCc1ccc2c(n1)N(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-11-5-6-12-8-9-13(7-4-10-17)18-14(12)19/h8-9H,4-7,10-11,17H2,1-3H3
• InChIKey: OFEIZXQEHYYUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-(3-aminopropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-(3-aminopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• Synonyms: 7-(3-Amino-propyl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 886362-44-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6775214
• LogD (pH = 7.4): -0.15390845
• Log P: 2.3424296
• Molar Refractivity: 82.9389 cm^3
• Polarizability: 32.294655 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%