5-bromo-2,4-dimethoxypyrimidine

• ChemBase ID: 6550
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: Brc1cnc(nc1OC)OC
• Canonical SMILES: COc1ncc(c(n1)OC)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3
• InChIKey: QEZIMQMMEGPYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethoxypyrimidine
• IUPAC Traditional name: 5-bromo-2,4-dimethoxypyrimidine
• Synonyms: 5-Bromo-2,4-dimethoxypyrimidine; 5-Bromo-2,4-dimethoxy-1,3-diazine; 5-Bromo-2,4-dimethoxypyrimidine; 2,4-Dimethoxy-5-bromopyrimidine; 5-Bromo-2,4-bis(methyloxy)pyrimidine; NSC 81442; 5-溴-2,4-二甲氧基嘧啶

Database IDs

• CAS Number: 56686-16-9
• MDL Number: MFCD00038016
• PubChem SID: 160969857; 24869314
• PubChem CID: 255719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7763507
• LogD (pH = 7.4): 1.7763886
• Log P: 1.7763891
• Molar Refractivity: 43.531 cm^3
• Polarizability: 16.659643 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: White Crystalline Solid
• Melting Point: 61-62°C; 62-65 °C(lit.); 62-65°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H7BrN2O2

DETAILS

Sigma Aldrich - 457418

Packaging
1, 5 g in glass bottle