6-amino-1,2,3,4-tetrahydro(2,4,6-13C3)-1,3,5-triazine-2,4-dione

• ChemBase ID: 135928
• Molecular Formular: C3H4N4O2
• Molecular Mass: 131.06742451
• Monoisotopic Mass: 131.0434899
• SMILES: [13c]1([nH][13c](=O)[nH][13c](=O)n1)N
• Canonical SMILES: N[13c]1n[13c](=O)[nH][13c](=O)[nH]1
• InChI: InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: YSKUZVBSHIWEFK-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydro(2,4,6-^1^3C₃)-1,3,5-triazine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dihydro(2,4,6-^1^3C₃)-1,3,5-triazine-2,4-dione
• Synonyms: 2-Amino-1,3,5-triazine-4,6-dione-13C3; Ammelide-13C3; 6-Amino-1,3,5-triazine-2,4(1H,3H)-dione-13C3; 2-Amino-4,6-dihydroxy-s-triazine-13C3; Ammelid-13C3; GS 35713-13C3; Melanurenic Acid-13C3; NSC 8146-13C3; s-Dihydroxyaminotriazine-13C3; Ammelide -13C3; 2-氨基-1,3,5-三嗪-4,6-二酮-13C3; 三聚氰胺一酰胺-13C3

Database IDs

• CAS Number: 1173021-81-2
• MDL Number: MFCD12546074
• PubChem SID: 162230199
• PubChem CID: 46780371

CALCULATED PROPERTIES

• Acid pKa: 7.179723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4259701
• LogD (pH = 7.4): -1.8339264
• Log P: -1.4170868
• Molar Refractivity: 26.707 cm^3
• Polarizability: 10.076075 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Base
• Apperance: White Solid
• Melting Point: >300°C; 320-330 °C (Sublimes)
• Mass Shift: M+3

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 20-25°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 131.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C3H4N4O2

DETAILS

Sigma Aldrich - 708984

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A633652

A labelled related compound of Melamine.

REFERENCES

• Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1983)
• Ehling, S., et al.: Food Addit. Contam., 24, 1319 (1983)
• Vail, T., et al.: J. Anal. Toxicol., 31, 304 (1983)