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

• ChemBase ID: 800881
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C1CN(c2nc(ccc2C1)CCCCN)C(=O)OC(C)(C)C
• Canonical SMILES: NCCCCc1ccc2c(n1)N(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-12-6-7-13-9-10-14(19-15(13)20)8-4-5-11-18/h9-10H,4-8,11-12,18H2,1-3H3
• InChIKey: UUFXZJQRVTXTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886362-42-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23742372
• LogD (pH = 7.4): 0.18301094
• Log P: 2.7869983
• Molar Refractivity: 87.5399 cm^3
• Polarizability: 34.135605 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%