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

• ChemBase ID: 813914
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1c(=O)[nH]c2CNCCc2c1
• Canonical SMILES: C1NCCc2c1[nH]c(=O)cc2
• InChI: InChI=1S/C8H10N2O/c11-8-2-1-6-3-4-9-5-7(6)10-8/h1-2,9H,3-5H2,(H,10,11)
• InChIKey: OZLBNELUODRSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-84-3

CALCULATED PROPERTIES

• Acid pKa: 11.227531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5416784
• LogD (pH = 7.4): -1.8707734
• Log P: -0.7324484
• Molar Refractivity: 44.3906 cm^3
• Polarizability: 16.259455 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%