1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one

• ChemBase ID: 178390
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: [nH]1ccc2c(c1=O)CCNC2
• Canonical SMILES: O=c1[nH]ccc2c1CCNC2
• InChI: InChI=1S/C8H10N2O/c11-8-7-2-3-9-5-6(7)1-4-10-8/h1,4,9H,2-3,5H2,(H,10,11)
• InChIKey: JRVUVVBQMXFJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one
• IUPAC Traditional name: 5,6,7,8-tetrahydro-2H-2,6-naphthyridin-1-one
• Synonyms: 5,6,7,8-Tetrahydro-2,6-naphthyridin-1(2H)-one

Database IDs

• CAS Number: 1170830-85-9
• PubChem SID: 164234300
• PubChem CID: 44118278

CALCULATED PROPERTIES

• Acid pKa: 11.575257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.887643
• LogD (pH = 7.4): -2.573598
• Log P: -0.7728318
• Molar Refractivity: 43.1596 cm^3
• Polarizability: 16.259455 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T294125

5,6,7,8-Tetrahydro-2,6-naphthyridin-1(2H)-one is a hydrated naphthyridine derivative.