7-bromo-4-chlorofuro[3,2-d]pyrimidine

• ChemBase ID: 54933
• Molecular Formular: C6H2BrClN2O
• Molecular Mass: 233.44988
• Monoisotopic Mass: 231.90390237
• SMILES: c1nc2c(c(n1)Cl)occ2Br
• Canonical SMILES: Brc1coc2c1ncnc2Cl
• InChI: InChI=1S/C6H2BrClN2O/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
• InChIKey: UCSMOMJNVDQFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-chlorofuro[3,2-d]pyrimidine
• IUPAC Traditional name: 7-bromo-4-chlorofuro[3,2-d]pyrimidine
• Synonyms: 7-Bromo-4-chlorofuro[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD12547226
• PubChem SID: 162059696
• PubChem CID: 52987790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1876836
• LogD (pH = 7.4): 2.1876836
• Log P: 2.1876836
• Molar Refractivity: 44.6803 cm^3
• Polarizability: 17.89214 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%