4-methoxy-2-(tributylstannyl)pyrimidine

• ChemBase ID: 139822
• Molecular Formular: C17H32N2OSn
• Molecular Mass: 399.14978
• Monoisotopic Mass: 400.15365765
• SMILES: CCCC[Sn](CCCC)(CCCC)c1nccc(n1)OC
• Canonical SMILES: CCCC[Sn](c1nccc(n1)OC)(CCCC)CCCC
• InChI: InChI=1S/C5H5N2O.3C4H9.Sn/c1-8-5-2-3-6-4-7-5;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3
• InChIKey: HQUSEOSQVFRYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 4-methoxy-2-(tributylstannyl)pyrimidine
• Synonyms: 6-Methoxy-2-(tributylstannyl)pyrimidine; 6-甲氧基-2-(三正丁基锡)嘧啶

Database IDs

• CAS Number: 850501-35-8
• MDL Number: MFCD15143643
• PubChem SID: 162234070
• PubChem CID: 12190128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0938554
• LogD (pH = 7.4): 4.123507
• Log P: 4.1239
• Molar Refractivity: 87.277 cm^3
• Polarizability: 38.526703 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 293 °C
• Density: 1.164 g/mL at 25 °C
• Refractive Index: n20/D 1.507

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 35-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H32N2OSn

DETAILS

Sigma Aldrich - 707031

Packaging
1 g in glass bottle
500 mg in glass bottle