5-chloro-2-(methylsulfanyl)-4-(tributylstannyl)pyrimidine

• ChemBase ID: 65045
• Molecular Formular: C17H31ClN2SSn
• Molecular Mass: 449.66044
• Monoisotopic Mass: 450.09184168
• SMILES: n1c(ncc(c1[Sn](CCCC)(CCCC)CCCC)Cl)SC
• Canonical SMILES: CCCC[Sn](c1nc(SC)ncc1Cl)(CCCC)CCCC
• InChI: InChI=1S/C5H4ClN2S.3C4H9.Sn/c1-9-5-7-2-4(6)3-8-5;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3
• InChIKey: BEAZTYRRUVEVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methylsulfanyl)-4-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(methylsulfanyl)-4-(tributylstannyl)pyrimidine
• Synonyms: 5-Chloro-2-(methylthio)-4-(tributylstannyl)pyrimidine

Database IDs

• CAS Number: 123061-47-2
• MDL Number: MFCD01318962
• PubChem SID: 162030784
• PubChem CID: 14270847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.54985
• LogD (pH = 7.4): 5.5498996
• Log P: 5.5499
• Molar Refractivity: 98.3775 cm^3
• Polarizability: 42.833885 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%