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

• ChemBase ID: 54931
• Molecular Formular: C6H2BrClN2S
• Molecular Mass: 249.51548
• Monoisotopic Mass: 247.88105875
• SMILES: c1nc2c(c(n1)Cl)sc(c2)Br
• Canonical SMILES: Brc1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C6H2BrClN2S/c7-4-1-3-5(11-4)6(8)10-2-9-3/h1-2H
• InChIKey: RJKAKJGOZXERRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 225385-03-5
• MDL Number: MFCD09746330
• PubChem SID: 162059694
• PubChem CID: 18382796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0705807
• LogD (pH = 7.4): 3.070581
• Log P: 3.070581
• Molar Refractivity: 48.3392 cm^3
• Polarizability: 19.657568 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+%