5-bromo-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 91820
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: n1(C)c(=O)n(c(=O)c(c1)Br)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3
• InChIKey: QITOSXPGCRFMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-bromo-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-Bromo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione; 5-Bromo-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine; 5-Bromo-1,3-dimethyluracil; 5-Bromo-1,3-dimethyluracil; 5-溴-1,3-二甲基尿嘧啶

Database IDs

• CAS Number: 7033-39-8
• MDL Number: MFCD00191846
• PubChem SID: 24865901; 162078518
• PubChem CID: 81494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41755474
• LogD (pH = 7.4): 0.41755474
• Log P: 0.41755474
• Molar Refractivity: 43.372 cm^3
• Polarizability: 16.273556 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H7BrN2O2

DETAILS

Sigma Aldrich - 414190

Packaging
1 g in glass bottle