2,4-dichloro-5-fluoro(2-13C,1,3-15N2)pyrimidine

• ChemBase ID: 136301
• Molecular Formular: C4HCl2FN2
• Molecular Mass: 169.94801583
• Monoisotopic Mass: 168.94750625
• SMILES: c1c(c([15n][13c]([15n]1)Cl)Cl)F
• Canonical SMILES: Cl[13c]1[15n]cc(c([15n]1)Cl)F
• InChI: InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H/i4+1,8+1,9+1
• InChIKey: WHPFEQUEHBULBW-WKPWXFLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluoro(2-^1^3C,1,3-^1^5N₂)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-fluoro(2-^1^3C,1,3-^1^5N₂)pyrimidine
• Synonyms: 2,4-Dichloro-5-fluoropyrimidine-2-13C,15N2

Database IDs

• CAS Number: 1293994-86-1
• MDL Number: MFCD18632573
• PubChem SID: 162230571
• PubChem CID: 71309717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9252096
• LogD (pH = 7.4): 1.9252096
• Log P: 1.9252096
• Molar Refractivity: 34.3034 cm^3
• Polarizability: 12.483629 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.)
• Flash Point: 106 °C; 222.8 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 169.90 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3HCl2F15N2

DETAILS

Sigma Aldrich - 729493

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.