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

• ChemBase ID: 64663
• Molecular Formular: C6H2BrClN2S
• Molecular Mass: 249.51548
• Monoisotopic Mass: 247.88105875
• SMILES: c12c(sc(c1)Br)ncnc2Cl
• Canonical SMILES: Brc1sc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C6H2BrClN2S/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H
• InChIKey: CMIXHHOZGMSYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chlorothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 6-bromo-4-chlorothieno[2,3-d]pyrimidine
• Synonyms: 6-Bromo-4-chlorothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 56844-12-3
• MDL Number: MFCD09264088
• PubChem SID: 162030402
• PubChem CID: 12225261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0521924
• LogD (pH = 7.4): 3.0521927
• Log P: 3.0521927
• Molar Refractivity: 48.6638 cm^3
• Polarizability: 19.063532 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+%