5-fluoro-1,2,3,4-tetrahydro(1,3-15N2)pyrimidine-2,4-dione

• ChemBase ID: 138303
• Molecular Formular: C4H3FN2O2
• Molecular Mass: 132.064041
• Monoisotopic Mass: 132.01192535
• SMILES: c1c(c(=O)[15nH]c(=O)[15nH]1)F
• Canonical SMILES: Fc1c[15nH]c(=O)[15nH]c1=O
• InChI: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/i6+1,7+1
• InChIKey: GHASVSINZRGABV-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,2,3,4-tetrahydro(1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC Traditional name: 5-fluoro-1,3-dihydro(1,3-^1^5N₂)pyrimidine-2,4-dione
• Synonyms: 5-Fluorouracil-15N2; 5-氟脲嘧啶-15N2

Database IDs

• CAS Number: 68941-95-7
• MDL Number: MFCD00143460
• PubChem SID: 162232559; 24872669
• PubChem CID: 16213520

CALCULATED PROPERTIES

• Acid pKa: 7.7624574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.65818775
• LogD (pH = 7.4): -0.810272
• Log P: -0.6558481
• Molar Refractivity: 26.1722 cm^3
• Polarizability: 9.588146 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282-286 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 132.03 by atom % calculation
• Empirical Formula (Hill Notation): C4H3F15N2O2

DETAILS

Sigma Aldrich - 491616

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.