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

• ChemBase ID: 64145
• Molecular Formular: C17H32N2SSn
• Molecular Mass: 415.21538
• Monoisotopic Mass: 416.13081403
• SMILES: n1c([Sn](CCCC)(CCCC)CCCC)ccnc1SC
• Canonical SMILES: CCCC[Sn](c1ccnc(n1)SC)(CCCC)CCCC
• InChI: InChI=1S/C5H5N2S.3C4H9.Sn/c1-8-5-6-3-2-4-7-5;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3
• InChIKey: PTONZGYJJBJAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-4-(tributylstannyl)pyrimidine
• Synonyms: 2-(Methylthio)-4-(tributylstannyl)pyrimidine; 4-(Tri-n-butylstannyl)2-(methylthio)pyrimidine; 2-Methylthio-4-(tri-n-butylstannyl)pyrimidine; 2-甲基硫代-4-(三正丁基锡)嘧啶

Database IDs

• CAS Number: 123061-49-4
• MDL Number: MFCD01319026
• PubChem SID: 162029884
• PubChem CID: 2763261

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.03124
• LogD (pH = 7.4): 5.031892
• Log P: 5.0319
• Molar Refractivity: 93.5727 cm^3
• Polarizability: 40.88899 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2788
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H301-H312-H315-H319-H372-H400-H410
• GHS Precautionary statements: P280-P273-P309-P310-P501A

Product Information

• Purity: 96%; 98%