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

• ChemBase ID: 288681
• Molecular Formular: C6H2BrClN2S
• Molecular Mass: 249.51548
• Monoisotopic Mass: 247.88105875
• SMILES: Clc1c2c(Br)csc2ncn1
• Canonical SMILES: Brc1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C6H2BrClN2S/c7-3-1-11-6-4(3)5(8)9-2-10-6/h1-2H
• InChIKey: IKCKRHCJPVDELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chlorothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 5-bromo-4-chlorothieno[2,3-d]pyrimidine
• Synonyms: 5-Bromo-4-chlorothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 814918-95-1
• PubChem SID: 180674212
• PubChem CID: 45480299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8861964
• LogD (pH = 7.4): 2.8861969
• Log P: 2.8861969
• Molar Refractivity: 49.5039 cm^3
• Polarizability: 19.037825 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%