3-{8-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl}propanoic acid

• ChemBase ID: 800883
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C1CN(c2nc(ccc2C1)CCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCc1ccc2c(n1)N(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-4-5-11-6-7-12(17-14(11)18)8-9-13(19)20/h6-7H,4-5,8-10H2,1-3H3,(H,19,20)
• InChIKey: SNBBUGPPZLKWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl}propanoic acid
• IUPAC Traditional name: 3-[8-(tert-butoxycarbonyl)-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid
• Synonyms: 7-(2-Carboxy-ethyl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 886362-45-4

CALCULATED PROPERTIES

• Acid pKa: 3.7091234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76954025
• LogD (pH = 7.4): -0.73859876
• Log P: 2.5657482
• Molar Refractivity: 81.0181 cm^3
• Polarizability: 31.400143 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%