ethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

• ChemBase ID: 815746
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(cnc2CCNCc2c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1)CNCC2
• InChI: InChI=1S/C11H14N2O2/c1-2-15-11(14)9-5-8-6-12-4-3-10(8)13-7-9/h5,7,12H,2-4,6H2,1H3
• InChIKey: IMXUZZSAUQLCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
• Synonyms: ethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 741736-93-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1005027
• LogD (pH = 7.4): -0.4469275
• Log P: 0.7439191
• Molar Refractivity: 56.6548 cm^3
• Polarizability: 21.93807 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%