2,6-ジメトキシ-4-アミノピリミジン

2,6-Dimethoxy-4-aminopyrimidine

HCID 76789CAS 3289-50-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(N)nc(OC)n1
InChIKey: LNTJJKHTAZFVJJ-UHFFFAOYSA-N
分子式: C6H9N3O2
平均分子量: 155.15 g/mol
単同位体質量: 155.06947653

名称と識別子

優先名称: 2,6-Dimethoxy-4-aminopyrimidine
IUPAC: 2,6-dimethoxypyrimidin-4-amine
現地名: 2,6-ジメトキシ-4-アミノピリミジン
英語名: 4-Amino-2,6-dimethoxypyrimidine
分子式: C6H9N3O2
分子量: 155.15

名称と別名

4-Amino-2,6-dimethoxypyrimidine3289-50-72,6-Dimethoxypyrimidin-4-amine4-Pyrimidinamine, 2,6-dimethoxy-6-Amino-2,4-dimethoxypyrimidine2,6-Dimethoxy-4-pyrimidinamine2,6-Dimethoxy-4-aminopyrimidinePyrimidine, 4-amino-2,6-dimethoxy-LSF4SEX5LPEINECS 221-946-2NSC 166290NSC-166290

名称をさらに表示

2,6-ジメトキシ-4-アミノピリミジン2,6-ジメトキシピリミジン-4-アミン2,4-ジメトキシ-6-アミノピリミジン4-アミノ-2,6-ジメトキシピリミジン6-アミノ-2,4-ジメトキシピリミジンI4-AMino-2,6-DiMethoxy PyriMidine4-Amino-2,6-dimethoxy2,6-dimethoxy-4-pyrimidinamin2,6-dimethoxypyrimidin-4-aminSulfadimethoxine EP Impurity A4-amino-2,6-dlmethoxypyrimidine4-Amino-4,6-dimethoxypyrimidine

DTXSID2062959(2,6-DIMETHOXYPYRIMIDIN-4-YL)AMINESULFADIMETHOXINE IMPURITY A [EP IMPURITY]SULFADIMETHOXINE SODIUM FOR VETERINARY USE IMPURITY A [EP IMPURITY]SULFADIMETHOXINE IMPURITY A (EP IMPURITY)SULFADIMETHOXINE SODIUM FOR VETERINARY USE IMPURITY A (EP IMPURITY)RefChem:445615DTXCID2038601

データベース識別子

CAS: 3289-50-7
PubChem CID: 76789
DTXSID: DTXSID2062959
UNII: LSF4SEX5LP
EC Number: 221-946-2
Nikkaji: J38.378C

物性

構造計算による物性

XLogP: 0.5
極性表面積: 70.3 Å²
水素結合供与体数: 1
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: 122

物理化学的性質

融点: 149 · 149-152 °C (lit.)
沸点: 340.1 · 340.1±45.0 °C(Predicted)
比重(密度): 1.229 · 1.229±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: 25 mg/mL、透明、無色～黄色 · メタノール: 可溶25mg/mL、透明、無色～黄色
酸解離定数(Pka): 3.35 · 3.35±0.10(Predicted)
外見: 結晶性
色: 白い
InChI: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)
InChIKey: LNTJJKHTAZFVJJ-UHFFFAOYSA-N
SMILES: C1(OC)=NC(OC)=CC(N)=N1
CAS データベース: 3289 · 3289-50-7(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-Pyrimidinamine, 2,6-dimethoxy- (3289-50-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 68 reports by companies from 4 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29335990
risk_code: 36/37/38
化審法: (5)-931, (9)-662, (9)-104
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information4-Pyrimidinamine, 2,6-dimethoxy-: INACTIVE

応用分野 · 1 件

一般的な説明4-Amino-2,6-dimethoxypyrimidine is methoxy substituted 4-aminopyrimidine. Molecules of 4-amino-2,6-dimethoxypyrimidine are linked by an N-H.O hydrogen bond and an N-H.N hydrogen bond, forming sheets containing centrosymmetric rings. Photocatalytic degradation of 4-amino-2,6-dimethoxypyrimidine on TiO2 has been reported. Mass spectra of 4-amino-2,6-dimethoxypyrimidine has been studied.