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

• ChemBase ID: 147896
• Molecular Formular: C4H4N2O2
• Molecular Mass: 113.07941484
• Monoisotopic Mass: 113.03063222
• SMILES: c1c[nH][13c](=O)[nH]c1=O
• Canonical SMILES: O=c1cc[nH][13c](=O)[nH]1
• InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i4+1
• InChIKey: ISAKRJDGNUQOIC-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydro(2-^1^3C)pyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dihydro(2-^1^3C)pyrimidine-2,4-dione
• Synonyms: Uracil-2-13C; 尿嘧啶-2-13C

Database IDs

• CAS Number: 35803-45-3
• MDL Number: MFCD00084096
• PubChem SID: 162242077; 24871982
• PubChem CID: 10171240

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

• Melting Point: >300 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 113.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H4N2O2

DETAILS

Sigma Aldrich - 486264

Packaging
500 mg in glass bottle
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.