methyl 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)acetate

• ChemBase ID: 814447
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: O(C(=O)CN1CCc2ncccc2C1)C
• Canonical SMILES: COC(=O)CN1CCc2c(C1)cccn2
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)8-13-6-4-10-9(7-13)3-2-5-12-10/h2-3,5H,4,6-8H2,1H3
• InChIKey: DMJHRDQFWXOHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)acetate
• IUPAC Traditional name: methyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)acetate
• Synonyms: methyl 2-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)acetate

Database IDs

• CAS Number: 1196147-26-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.015726821
• LogD (pH = 7.4): 0.38313878
• Log P: 0.39055943
• Molar Refractivity: 56.0293 cm^3
• Polarizability: 21.964468 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%