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

• ChemBase ID: 802912
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1c(=O)[nH]c2CCNCc2c1
• Canonical SMILES: O=c1ccc2c([nH]1)CCNC2
• InChI: InChI=1S/C8H10N2O/c11-8-2-1-6-5-9-4-3-7(6)10-8/h1-2,9H,3-5H2,(H,10,11)
• InChIKey: JCJJNHQIUYSATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 676994-64-2

CALCULATED PROPERTIES

• Acid pKa: 11.377624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0389295
• LogD (pH = 7.4): -2.6378043
• Log P: -0.9611498
• Molar Refractivity: 44.501 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%