5-[(E)-2-bromoethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 131548
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1c(c(=O)[nH]c(=O)[nH]1)/C=C/Br
• Canonical SMILES: Br/C=C/c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H5BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h1-3H,(H2,8,9,10,11)/b2-1+
• InChIKey: BLXGZIDBSXVMLU-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-bromoethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione; 5-(2-bromoethenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(E)-2-bromoethenyl]-1,3-dihydropyrimidine-2,4-dione; 5-(2-bromoethenyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: (E)-5-(2-Bromovinyl)uracil; 5-[(1E)-2-Bromoethenyl]-2,4(1H,3H)-pyrimidinedione; (E)-5-(2-Bromovinyl)uracil; (E)-5-(2-溴乙烯基)尿嘧啶

Database IDs

• CAS Number: 69304-49-0
• MDL Number: MFCD00132885
• PubChem SID: 162225826; 24869316
• PubChem CID: 688297

CALCULATED PROPERTIES

• Acid pKa: 9.420346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16269407
• LogD (pH = 7.4): 0.15866837
• Log P: 0.16274564
• Molar Refractivity: 42.5911 cm^3
• Polarizability: 16.009424 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Beige Solid
• Melting Point: >180°C (dec.); 189-194 °C (dec.)(lit.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: UV9020500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5BrN2O2

DETAILS

Sigma Aldrich - 457442

Packaging
250 mg in glass bottle