4-amino-6-chloro-2,5-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 160174
• Molecular Formular: C3H3ClN4O
• Molecular Mass: 146.53512
• Monoisotopic Mass: 145.99953842
• SMILES: n1c(=O)nc([nH]c1Cl)N
• Canonical SMILES: Nc1[nH]c(Cl)nc(=O)n1
• InChI: InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)
• InChIKey: GHCVXTFBVDVFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloro-2,5-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: 4-amino-6-chloro-5H-1,3,5-triazin-2-one
• Synonyms: 4-Amino-6-chloro-1,3,5-triazin-2(1H)-one; 2-Amino-4-chloro-6-hydroxy-s-triazine; NSC 269402; 2-Amino-4-hydroxy-6-chloro-s-triazine

Database IDs

• CAS Number: 38862-29-2
• PubChem SID: 162254309
• PubChem CID: 430167

CALCULATED PROPERTIES

• Acid pKa: 7.0718184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4156263
• LogD (pH = 7.4): -0.8257605
• Log P: -0.40515637
• Molar Refractivity: 30.6004 cm^3
• Polarizability: 11.446344 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dilute Sodium Hydroxde
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A611220

An aromatic intermediate compound useful for the preparation of substituted melamine, ammelides, and ammelines.

REFERENCES

• Hapeman, C., et al.: J. Agric. Food Chem., 43, 1383 (1995)
• Garcia-Montano, J., et al.: Environ. Sci. Technol., 42, 6663 (1995)