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

• ChemBase ID: 68292
• Molecular Formular: C6H2BrClN2S
• Molecular Mass: 249.51548
• Monoisotopic Mass: 247.88105875
• SMILES: c1(nc2c(cn1)scc2Br)Cl
• Canonical SMILES: Clc1ncc2c(n1)c(Br)cs2
• InChI: InChI=1S/C6H2BrClN2S/c7-3-2-11-4-1-9-6(8)10-5(3)4/h1-2H
• InChIKey: OJKRQQNUFWOJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1152475-42-7
• MDL Number: MFCD13193398
• PubChem SID: 162034024
• PubChem CID: 56965724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9889135
• LogD (pH = 7.4): 2.9889135
• Log P: 2.9889135
• Molar Refractivity: 48.8118 cm^3
• Polarizability: 19.671057 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+%