methyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate

• ChemBase ID: 810882
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(CCc1ccc2c(n1)NCCC2)OC
• Canonical SMILES: COC(=O)CCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C12H16N2O2/c1-16-11(15)7-6-10-5-4-9-3-2-8-13-12(9)14-10/h4-5H,2-3,6-8H2,1H3,(H,13,14)
• InChIKey: VEKDTUHLWWSRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate
• IUPAC Traditional name: methyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate
• Synonyms: 3-(5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-2-YL)-PROPIONIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40770313
• LogD (pH = 7.4): 1.3576968
• Log P: 1.4093932
• Molar Refractivity: 62.5729 cm^3
• Polarizability: 23.424519 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%