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

• ChemBase ID: 54930
• Molecular Formular: C6H2BrClN2S
• Molecular Mass: 249.51548
• Monoisotopic Mass: 247.88105875
• SMILES: c1nc2c(c(n1)Cl)scc2Br
• Canonical SMILES: Brc1csc2c1ncnc2Cl
• InChI: InChI=1S/C6H2BrClN2S/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
• InChIKey: LJFZDPZIIKOATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31169-27-4
• MDL Number: MFCD08273917
• PubChem SID: 162059693
• PubChem CID: 16655266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.904585
• LogD (pH = 7.4): 2.9045851
• Log P: 2.9045851
• Molar Refractivity: 49.1793 cm^3
• Polarizability: 19.633577 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%