(2,4,5,6-13C4,1,3-15N2)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 142747
• Molecular Formular: C4H4N2O3
• Molecular Mass: 134.04359715
• Monoisotopic Mass: 134.02968114
• SMILES: [13CH2]1[13C](=O)[15NH][13C](=O)[15NH][13C]1=O
• Canonical SMILES: O=[13C]1[13CH2][13C](=O)[15NH][13C](=O)[15NH]1
• InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: HNYOPLTXPVRDBG-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5,6-^1^3C₄,1,3-^1^5N₂)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: (2,4,5,6-^1^3C₄,1,3-^1^5N₂)-1,3-diazinane-2,4,6-trione
• Synonyms: 2,4,6-Trihydroxypyrimidine-13C4,15N2; Barbituric acid-13C4,15N2; 2,4,6-三羟基嘧啶-13C4,15N2; 巴比妥酸-13C4,15N2

Database IDs

• MDL Number: MFCD11656097
• PubChem SID: 162236973
• PubChem CID: 53442218

CALCULATED PROPERTIES

• Acid pKa: 3.9489894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8161807
• LogD (pH = 7.4): -4.1899095
• Log P: -1.2710431
• Molar Refractivity: 25.9748 cm^3
• Polarizability: 10.119884 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C ((dec.))
• Mass Shift: M+6

Safety Information

• German water hazard class: 1
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 133.97 by atom % calculation
• Empirical Formula (Hill Notation): 13C4H415N2O3

DETAILS

Sigma Aldrich - 705101

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.