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

• ChemBase ID: 54927
• Molecular Formular: C6HBrCl2N2S
• Molecular Mass: 283.96054
• Monoisotopic Mass: 281.8420864
• SMILES: c1(nc2c(c(n1)Cl)scc2Br)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)c(Br)cs2
• InChI: InChI=1S/C6HBrCl2N2S/c7-2-1-12-4-3(2)10-6(9)11-5(4)8/h1H
• InChIKey: SELNIRJYLYMJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41102-25-4
• MDL Number: MFCD11869289
• PubChem SID: 162059690
• PubChem CID: 18326422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8131354
• LogD (pH = 7.4): 3.8131354
• Log P: 3.8131354
• Molar Refractivity: 54.6779 cm^3
• Polarizability: 21.741787 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%