2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one

• ChemBase ID: 801246
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1c(nc2CCNC(=O)c2c1)OC
• Canonical SMILES: COc1ccc2c(n1)CCNC2=O
• InChI: InChI=1S/C9H10N2O2/c1-13-8-3-2-6-7(11-8)4-5-10-9(6)12/h2-3H,4-5H2,1H3,(H,10,12)
• InChIKey: ULDDNWLSWDLLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 2-methoxy-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 2-METHOXY-7,8-DIHYDRO-6H-[1,6]NAPHTHYRIDIN-5-ONE

Database IDs

• CAS Number: 1228600-91-6

CALCULATED PROPERTIES

• Acid pKa: 13.834458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33637872
• LogD (pH = 7.4): 0.3363877
• Log P: 0.33638793
• Molar Refractivity: 47.3847 cm^3
• Polarizability: 17.771088 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%