4-chloro-6-iodothieno[3,2-d]pyrimidine

• ChemBase ID: 65169
• Molecular Formular: C6H2ClIN2S
• Molecular Mass: 296.51595
• Monoisotopic Mass: 295.86719475
• SMILES: c1nc(c2sc(cc2n1)I)Cl
• Canonical SMILES: Ic1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C6H2ClIN2S/c7-6-5-3(9-2-10-6)1-4(8)11-5/h1-2H
• InChIKey: HLXTYHBQAVCTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-iodothieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-iodothieno[3,2-d]pyrimidine
• Synonyms: 4-Chloro-6-iodothieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 225382-62-7
• MDL Number: MFCD09746329
• PubChem SID: 162030908
• PubChem CID: 46835550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2307727
• LogD (pH = 7.4): 3.230773
• Log P: 3.230773
• Molar Refractivity: 54.0789 cm^3
• Polarizability: 22.038984 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+%