4-chloro-5-iodothieno[2,3-d]pyrimidine

• ChemBase ID: 292877
• Molecular Formular: C6H2ClIN2S
• Molecular Mass: 296.51595
• Monoisotopic Mass: 295.86719475
• SMILES: Clc1ncnc2c1c(I)cs2
• Canonical SMILES: Ic1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C6H2ClIN2S/c7-5-4-3(8)1-11-6(4)10-2-9-5/h1-2H
• InChIKey: KMQCGVZKCHEYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-iodothieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-iodothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 885229-27-6
• PubChem SID: 180678408
• PubChem CID: 70700953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0463881
• LogD (pH = 7.4): 3.0463886
• Log P: 3.0463886
• Molar Refractivity: 55.2436 cm^3
• Polarizability: 21.41345 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%