1,3,5-triazinane-2,4,6-trione; 1,3,5-triazine-2,4,6-triamine

• ChemBase ID: 128242
• Molecular Formular: C6H9N9O3
• Molecular Mass: 255.19416
• Monoisotopic Mass: 255.08283519
• SMILES: n1c(N)nc(N)nc1N.[nH]1c(=O)[nH]c(=O)[nH]c1=O
• Canonical SMILES: Nc1nc(N)nc(n1)N.O=c1[nH]c(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)
• InChIKey: ZQKXQUJXLSSJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazinane-2,4,6-trione; 1,3,5-triazine-2,4,6-triamine
• IUPAC Traditional name: isocyanuric acid; melamine
• Synonyms: Melamine-cyanuric acid compound; melamine-cyanuric acid adducd; melamine cyanuratd; melamine isocyanurate; Melamine cyanurate

Database IDs

• CAS Number: 37640-57-6
• PubChem SID: 162222551
• PubChem CID: 93198
• MeSH Name: melamine+cyanurate
• Wikipedia Title: Melamine_cyanurate

CALCULATED PROPERTIES

• Acid pKa: 15.715591
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.521429
• LogD (pH = 7.4): -1.7199275
• Log P: -0.59468776
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 11.179959 Å^3
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: none in water

Safety Information

• Safety Statements: R