5-chloro-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 165098
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: c1(=O)c(c(c(c[nH]1)Cl)OC)C#N
• Canonical SMILES: COc1c(Cl)c[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)
• InChIKey: NSFMNXCAJNVYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-4-methoxy-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Chloro-1,2-dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile; 3-Cyano Gimeracil Methyl Ether; 5-CHLORO-1,2-DIHYDRO-4-METHOXY-2-OXO-3-PYRIDINECARBONITRILE

Database IDs

• CAS Number: 147619-40-7
• PubChem SID: 162259231
• PubChem CID: 10965211

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

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C981310

Intermediate in the synthesis of antitumor agent Gimeracil.