2-Chloro-4,6-dimethoxy-1,3,5-triazine (HCID 18450)

名称と識別子

優先名称: 2-Chloro-4,6-dimethoxy-1,3,5-triazine
IUPAC: 2-chloro-4,6-dimethoxy-1,3,5-triazine
現地名: 2-クロロ-4,6-ジメトキシ-1,3,5-トリアジン
英語名: 2-Chloro-4,6-dimethoxy-1,3,5-triazine
分子式: C5H6ClN3O2
分子量: 175.57

名称と別名

2-Chloro-4,6-dimethoxy-1,3,5-triazine3140-73-6EINECS 221-541-0DTXSID60185322EC 221-541-0NSC 46520RefChem:468788DTXCID70107813221-541-0chlorodimethoxytriazineMFCD000756071,3,5-Triazine, 2-chloro-4,6-dimethoxy-

名称をさらに表示

2-クロロ-4,6-ジメトキシ-1,3,5-トリアジン2,4-ジメトキシ-6-クロロ-s-トリアジン2-クロロ-4,6-ジメトキシ-s-トリアジン2,4-ジメトキシ-6-クロロ-1,3,5-トリアジン2-クロロ-4,6-ジメトキシ-1,3,5-トリアジン塩化物2‐クロロ‐4,6‐ジメトキシ‐1,3,5‐トリアジン4-クロロ-2,6-ジメトキシ-1,3,5-トリアジン2,6-ジメトキシ-4-クロロ-1,3,5-トリアジンCDMTCDMT 2-Chloro-4,6-diMethoxy-1,3,5-triazineAKOS 899952-CHLORO-4,6-DIMETHOXY-1,3,5-TRIAZINE 98%6-diMethoxy-15-triazine (CDMT)2-Chloro-4,6-dimetho

2-Chloro-4,6-dimethoxy-1,3,5-triazine (CDMT)6KB2H8FE5Q2-CHLORO-4,6-DIMETHOXY-S-TRIAZINE6-Chloro-2,4-dimethoxy-s-triazineNSC-46520STK764789SB737022-chloro-4,6-dimethoxy[1,3,5]triazine

データベース識別子

CAS: 3140-73-6
PubChem CID: 18450
DTXSID: DTXSID60185322
ChEMBL: CHEMBL1631172
UNII: 6KB2H8FE5Q
EC Number: 221-541-0
Nikkaji: J33.215A

物性

構造計算による物性

XLogP: 1.5
極性表面積: 57.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 71 · 71-74 °C (lit.)
沸点: 99 · 99-100 °C (1 mmHg)
比重(密度): 1.7917 · 1.7917 (rough estimate)
蒸気圧: 5.8 Pa · 5.8Pa at 25℃
屈折率: 1.587 · 1.5870 (estimate)
闪点: 99 · 99-100°C/1mm
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム、メタノール
外見: 結晶性粉末
酸解離定数(Pka): 0.33 · 0.33±0.10(Predicted)
色: 白～ほぼ白
水溶解度: 不溶性
BRN: 148988 · 148988
InChI: 1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3
InChIKey: GPIQOFWTZXXOOV-UHFFFAOYSA-N
SMILES: COc1nc(Cl)nc(OC)n1
LogP: 2.105 at · 2.105 at 25℃
CAS データベース: 3140 · 3140-73-6(CAS DataBase Reference)

化学的性質

化学的特性white to almost white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (53.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33918

Hazard Classes and CategoriesAcute Tox. 4 (53.2%)

安全データ

wgk: 3
ridadr: UN3077
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-36
Hazard Classifications: Aquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用2-Chloro-4,6-dimethoxy-1,3,5-triazine is used as a peptide coupling agent for the purification of peptides. It is used in the synthesis of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride through coupling with N-methylmorpholine in tetrahydrofuran. Further, it plays an important role in the production of bis(4,6-dimethoxy-1,3,5-triazin-2-yl) ether, through reaction with 2-hydroxy-4,6-dimethoxy-1,3,5-triazine. In addition to this, it is involved in the preparation of 2-(4,6-dimethoxy-1,3,5-triazinyl)trialkylammonium salts through reaction with various tertiary amines.

一般的な説明2-Chloro-4,6-dimethoxy-1,3,5-triazine is a stable, yet highly reactive, peptide coupling agent. It is reported as useful coupling reagent for the purification of peptides. Catalytic amide-forming reactions of 2-chloro-4,6-dimethoxy-1,3,5-triazine has been reported. Procedure for the preparation of multikilogram quantities of 2-chloro-4,6-dimethoxy-1,3,5-triazine has been reported.