[4-bromo-5-(6-bromo-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

• ChemBase ID: 222153
• Molecular Formular: C14H17Br2N3O7
• Molecular Mass: 499.10868
• Monoisotopic Mass: 496.9433239
• SMILES: n1(C2C(C(C(O2)COC(=O)CC)OC(=O)CC)Br)nc(c(=O)[nH]c1=O)Br
• Canonical SMILES: CCC(=O)OC1C(COC(=O)CC)OC(C1Br)n1nc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H17Br2N3O7/c1-3-7(20)24-5-6-10(26-8(21)4-2)9(15)13(25-6)19-14(23)17-12(22)11(16)18-19/h6,9-10,13H,3-5H2,1-2H3,(H,17,22,23)
• InChIKey: LMKFFNJPJUYLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-5-(6-bromo-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate
• IUPAC Traditional name: [4-bromo-5-(6-bromo-3,5-dioxo-4H-1,2,4-triazin-2-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

Database IDs

• PubChem SID: 164278063
• PubChem CID: 42648962

CALCULATED PROPERTIES

• Acid pKa: 6.1569986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8993355
• LogD (pH = 7.4): 0.7965923
• Log P: 1.98471
• Molar Refractivity: 91.6055 cm^3
• Polarizability: 36.75817 Å^3
• Polar Surface Area: 123.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Solv. with 0,5 Dioxane
• Classification: Rare Derivatives of Natural Compounds