(2,4,6-13C3)-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 136173
• Molecular Formular: C3H3N3O3
• Molecular Mass: 132.05218451
• Monoisotopic Mass: 132.02750549
• SMILES: [13c]1(=O)[nH][13c](=O)[nH][13c](=O)[nH]1
• Canonical SMILES: O=[13c]1[nH][13c](=O)[nH][13c](=O)[nH]1
• InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: ZFSLODLOARCGLH-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^1^3C₃)-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: (2,4,6-^1^3C₃)-1,3,5-triazinane-2,4,6-trione
• Synonyms: Cyanuric acid-13C3; 1,3,5-Triazine-2,4,6-triol-13C3; 2,4,6-Trihydroxy-1,3,5-triazine-13C3; 氰尿酸-13C3; 2,4,6-三羟基-1,3,5-三嗪-13C3; S-三嗪-2,4,6-三醇-13C3

Database IDs

• CAS Number: 201996-37-4
• MDL Number: MFCD00209704
• PubChem SID: 162230444
• PubChem CID: 46781087

CALCULATED PROPERTIES

• Acid pKa: 7.547671
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0386415
• LogD (pH = 7.4): -1.2648189
• Log P: -1.0348117
• Molar Refractivity: 24.7278 cm^3
• Polarizability: 9.521282 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >360 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Grade: PESTANAL®, analytical standard
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.02 by atom % calculation
• Empirical Formula (Hill Notation): 13C3H3N3O3

DETAILS

Sigma Aldrich - 687820

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.

Sigma Aldrich - 32679

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH