CAS 153435-63-3 2-(Tributylstannyl)pyrimidine (HCID 2763251)

基本情報

CAS: 153435-63-3
標準SMILES: CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ncccn1
InChIKey: WTFFOOAJSDVASL-UHFFFAOYSA-N
分子式: C16H30N2Sn
平均分子量: 369.1 g/mol
単同位体質量: 370.14309366

名称と識別子

優先名称: 2-(Tributylstannyl)pyrimidine
IUPAC: tributyl(pyrimidin-2-yl)stannane
現地名: 2-トリブチルスタンニルピリミジン
英語名: 2-(Tributylstannyl)pyrimidine
分子式: C16H30N2Sn
分子量: 369.13

名称と別名

2-(tributylstannyl)pyrimidine153435-63-3DTXSID50376843RefChem:254849DTXCID10327871687-738-2tributyl(pyrimidin-2-yl)stannane2-TributylstannylpyrimidineMFCD013190852-(tributylstannanyl)pyrimidinePYRIMIDINE, 2-(TRIBUTYLSTANNYL)-2-Tributylstannanyl-pyrimidine

名称をさらに表示

2-トリブチルスタンニルピリミジン2-(トリブチルスタンニル)ピリミジンSKL11262-tributyltinpyrMidine2-(tributyltin) pyrimidine-(Tributylstannyl)pyrimidineTributyl(2-pyrimidyl)stannanePyriMidine,2-(tributylstannyl)-ributyl(pyrimidin-2-yl)stannane2-(tri-n-butylstannyl)pyrimidine

tributyl(pyrimidinyl)tin2-tributylstannyl pyrimidine(tributylstannanyl)pyrimidine2-tributylstannanylpyrimidine(2-Pyrmidyl)tri-n-butyltin2-tributyl stannyl pyrimidineSCHEMBL1096682-tri-n-butylstannylpyrimidine

データベース識別子

CAS: 153435-63-3
PubChem CID: 2763251
DTXSID: DTXSID50376843
EC Number: 687-738-2
Nikkaji: J3.740.919G

物性

構造計算による物性

極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 10
重原子数: 19
形式電荷: 0
複雑度: 193

物理化学的性質

沸点: 381.2 · 381.2±25.0 °C(Predicted)
比重(密度): 1.164 g/mL · 1.164 g/mL at 25 °C
屈折率: 20 · n20/D1.512
闪点: 110 ℃ · >110℃
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: soluble in Methanol; Ethyl Acetate; Dichloromethane; Chloroform; DMF; DMSO
外見: liquid
酸解離定数(Pka): 1.42 · 1.42±0.33(Predicted)
色: Colourless
InChI: InChI=1S/C4H3N2.3C4H9.Sn/c1-2-5-4-6-3-1;3*1-3-4-2;/h1-3H;3*1,3-4H2,2H3;
InChIKey: WTFFOOAJSDVASL-UHFFFAOYSA-N
SMILES: C1([Sn](CCCC)(CCCC)CCCC)=NC=CC=N1

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

安全データ

wgk: 3
ridadr: UN 2788 6.1 / PGIII
hs_code: 29339900
risk_code: 21-25-36/38-48/23/25-50/53
hazard_code: Xi,T,N
safety_code: 36/37/39-45-60-61-35
hazard_class: IRRITANT, TOXIC, KEEP COLD
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Repr. 1BSkin Irrit. 2STOT RE 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用2-(Tributylstannyl)pyrimidine is an organotin compound used in Stille coupling reaction. This can be used as one of the precursors in the synthesis of 2-aminopyridine oxazolidinones as potent and selective tankyrase (TNKS) inhibitors and the synthesis of canagliflozin, a novel inhibitor for sodium-dependent glucose cotransporter.It can also be used in the preparation of various (2-pyrimidyl)silanes.