6-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid

• ChemBase ID: 804592
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1c(nc2CCN(Cc2c1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(n2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-7-6-10-9(8-16)4-5-11(15-10)12(17)18/h4-5H,6-8H2,1-3H3,(H,17,18)
• InChIKey: KZYADRMOXPGAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(tert-butoxycarbonyl)-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
• Synonyms: 6-(TERT-BUTOXYCARBONYL)-5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 259809-49-9

CALCULATED PROPERTIES

• Acid pKa: 0.93021524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17586118
• LogD (pH = 7.4): -1.6112605
• Log P: 0.72199565
• Molar Refractivity: 71.7602 cm^3
• Polarizability: 27.727602 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%