3-nitro-1,7-naphthyridin-8-ol

• ChemBase ID: 800463
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: c1(cnc2c(nccc2c1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1)ccnc2O
• InChI: InChI=1S/C8H5N3O3/c12-8-7-5(1-2-9-8)3-6(4-10-7)11(13)14/h1-4H,(H,9,12)
• InChIKey: CVWKUFMEYXDBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1,7-naphthyridin-8-ol
• IUPAC Traditional name: 3-nitro-1,7-naphthyridin-8-ol
• Synonyms: 3-NITRO-1,7-NAPHTHYRIDIN-8-OL

CALCULATED PROPERTIES

• Acid pKa: 10.512934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.14409
• LogD (pH = 7.4): 1.1437745
• Log P: 1.1441045
• Molar Refractivity: 46.4373 cm^3
• Polarizability: 18.556433 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%