sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate

• ChemBase ID: 124691
• Molecular Formular: C3Cl2N3NaO3
• Molecular Mass: 219.94617
• Monoisotopic Mass: 218.92144052
• SMILES: c1(=O)n(c(nc(=O)n1Cl)[O-])Cl.[Na+]
• Canonical SMILES: [O-]c1nc(=O)n(c(=O)n1Cl)Cl.[Na+]
• InChI: InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1
• InChIKey: MSFGZHUJTJBYFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate
• IUPAC Traditional name: sodium 1,5-dichloro-4,6-dioxo-1,3,5-triazin-2-olate
• Synonyms: sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate

Database IDs

• PubChem SID: 162219044
• PubChem CID: 517202

CALCULATED PROPERTIES

• Acid pKa: 4.644871
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.053842764
• LogD (pH = 7.4): -1.8312794
• Log P: 0.8571183
• Molar Refractivity: 46.2724 cm^3
• Polarizability: 13.3519335 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+