4-chloro-6-(tributylstannyl)thieno[3,2-d]pyrimidine

• ChemBase ID: 65161
• Molecular Formular: C18H29ClN2SSn
• Molecular Mass: 459.65526
• Monoisotopic Mass: 460.07619162
• SMILES: c1nc(c2c(n1)cc(s2)[Sn](CCCC)(CCCC)CCCC)Cl
• Canonical SMILES: CCCC[Sn](c1cc2c(s1)c(Cl)ncn2)(CCCC)CCCC
• InChI: InChI=1S/C6H2ClN2S.3C4H9.Sn/c7-6-5-4(1-2-10-5)8-3-9-6;3*1-3-4-2;/h1,3H;3*1,3-4H2,2H3
• InChIKey: XVCDIZWEKFUGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(tributylstannyl)thieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-(tributylstannyl)thieno[3,2-d]pyrimidine
• Synonyms: 4-Chloro-6-(tributylstannyl)-thieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 875339-90-5
• MDL Number: MFCD18325134
• PubChem SID: 162030900
• PubChem CID: 56776994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9557986
• LogD (pH = 7.4): 4.9558
• Log P: 4.9558
• Molar Refractivity: 98.5484 cm^3
• Polarizability: 44.133137 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%