ethyl 2-(1-bromoethylidene)-6-chloro-1-ethenyl-1$l^{4},3-pyrimidine-5-carboxylate

• ChemBase ID: 61622
• Molecular Formular: C11H12BrClN2O2
• Molecular Mass: 319.58218
• Monoisotopic Mass: 317.97706731
• SMILES: [C]\1(/NC=C(C(=[N]1C=C)Cl)C(=O)OCC)=C(\C)/Br
• Canonical SMILES: CCOC(=O)C1=CN/[C](=C(\Br)/C)/[N](=C1Cl)C=C
• InChI: InChI=1S/C11H12BrClN2O2/c1-4-15-9(13)8(11(16)17-5-2)6-14-10(15)7(3)12/h4,6H,1,5H2,2-3H3
• InChIKey: YHBZCJWOLUFYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-bromoethylidene)-6-chloro-1-ethenyl-1$l^{4},3-pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(1-bromoethylidene)-6-chloro-1-ethenyl-1$l^{4},3-pyrimidine-5-carboxylate
• Synonyms: (E)-Ethyl 2-(1-bromoethylidene)-6-chloro-1-vinyl-1,2-dihydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD19982836
• PubChem SID: 162027363
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 91.4574 cm^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >98%