1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase ID: 139774
• Molecular Formular: C4H4N2O2
• Molecular Mass: 115.06623263
• Monoisotopic Mass: 115.024702
• SMILES: c1c[15nH][13c](=O)[15nH]c1=O
• Canonical SMILES: O=c1cc[15nH][13c](=O)[15nH]1
• InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i4+1,5+1,6+1
• InChIKey: ISAKRJDGNUQOIC-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• Synonyms: Uracil-2-13C,15N2; 2,4(1H,3H)-Pyrimidinedione-13C,15N2; 2,4-Dihydroxypyrimidine-13C,15N2; 2,4-Dioxopyrimidine-13C,15N2; 2,4-Pyrimidinediol-13C,15N2; 2,4-Pyrimidinedione-13C,15N2; 4-Hydroxyuracil-13C,15N2; Hybar X-13C,15N2; Uracil-13C,15N2; 尿嘧啶-2-13C,15N2

Database IDs

• MDL Number: MFCD01074389
• PubChem SID: 162234022; 24881994
• PubChem CID: 16217569

CALCULATED PROPERTIES

• Acid pKa: 9.768625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85531414
• LogD (pH = 7.4): -0.8571243
• Log P: -0.855291
• Molar Refractivity: 25.9693 cm^3
• Polarizability: 9.667973 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Hot Water
• Apperance: Yellow Orange Powder
• Melting Point: >300 °C(lit.); >300°C
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 115.02 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H415N2O2

DETAILS

Sigma Aldrich - 608459

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.