5-chloro-4-methoxy-2-oxo-1,2-dihydro(4,5,6-13C3)pyridine-3-carbonitrile

• ChemBase ID: 165099
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 187.55776451
• Monoisotopic Mass: 187.0140196
• SMILES: c1(=O)c([13c]([13c]([13cH][nH]1)Cl)OC)C#N
• Canonical SMILES: CO[13c]1[13c](Cl)[13cH][nH]c(=O)c1C#N
• InChI: InChI=1S/C7H5ClN2O2/c1-12-6-4(2-9)7(11)10-3-5(6)8/h3H,1H3,(H,10,11)/i3+1,5+1,6+1
• InChIKey: NSFMNXCAJNVYKF-GDTGSDDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxy-2-oxo-1,2-dihydro(4,5,6-^1^3C₃)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-4-methoxy-2-oxo(4,5,6-^1^3C₃)-1H-pyridine-3-carbonitrile
• Synonyms: 5-Chloro-1,2-dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile-13C3; 3-Cyano Gimeracil-13C3 Methyl Ether

Database IDs

• PubChem SID: 162259232
• PubChem CID: 71315043

CALCULATED PROPERTIES

• Acid pKa: 5.9859633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05573201
• LogD (pH = 7.4): -0.78178495
• Log P: 0.05113078
• Molar Refractivity: 44.4586 cm^3
• Polarizability: 16.138643 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C981312

Intermediate in the synthesis of labelled antitumor agent Gimeracil (G378002)