3-アミノ-5,6-ジメチル-1,2,4-トリアジン

3-Amino-5,6-dimethyl-1,2,4-triazine

HCID 87163CAS 17584-12-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1nnc(N)nc1C
InChIKey: UIKGLXJNZXSPGV-UHFFFAOYSA-N
分子式: C5H8N4
平均分子量: 124.14 g/mol
単同位体質量: 124.07489626

名称と識別子

優先名称: 3-Amino-5,6-dimethyl-1,2,4-triazine
IUPAC: 5,6-dimethyl-1,2,4-triazin-3-amine
現地名: 3-アミノ-5,6-ジメチル-1,2,4-トリアジン
英語名: 3-AMINO-5,6-DIMETHYL-1,2,4-TRIAZINE
分子式: C5H8N4
分子量: 124.14

名称と別名

3-Amino-5,6-dimethyl-1,2,4-triazine17584-12-21,2,4-Triazin-3-amine, 5,6-dimethyl-3-Amino-5,6-dimethyl-as-triazineNSC 55646as-Triazine, 3-amino-5,6-dimethyl-5,6-Dimethyl-1,2,4-triazin-3-ylamineEINECS 241-552-4Y36ASR52NUBRN 0118790AI3-60314NSC-55646

名称をさらに表示

3-アミノ-5,6-ジメチル-1,2,4-トリアジン5,6-ジメチル-3-アミノ-1,2,4-トリアジン5,6-ジメチル-1,2,4-トリアジン-3-アミンOTAVA-BB BB7020204768LABOTEST-BB LT000807283-amino-5,6-dimethyl-as-triazin5,6-Dimethyl-3-amino-1,2,4-triazine5,6-dimethyl-1,2,4-triazine-3-amine

DTXSID10222695-26-08-00042 (Beilstein Handbook Reference)RefChem:497325DTXCID002269241-552-45,6-dimethyl-1,2,4-triazin-3-aminedimethyl-1,2,4-triazin-3-amineMFCD00006460

データベース識別子

CAS: 17584-12-2
PubChem CID: 87163
DTXSID: DTXSID1022269
ChEMBL: CHEMBL1320279
UNII: Y36ASR52NU
EC Number: 241-552-4
Nikkaji: J207.958E

物性

構造計算による物性

XLogP: -0.4
極性表面積: 64.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 95

物理化学的性質

融点: 210 · 210-212 °C(lit.)
沸点: 220.93 °C · 220.93°C (rough estimate)
比重(密度): 1.1954 · 1.1954 (rough estimate)
屈折率: 1.738 · 1.7380 (estimate)
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 4.67 · 4.67±0.63(Predicted)
外見: powder
BRN: 118790 · 118790
InChI: InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)
InChIKey: UIKGLXJNZXSPGV-UHFFFAOYSA-N
SMILES: N1C(C)=C(C)N=C(N)N=1
CAS データベース: 17584 · 17584-12-2(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Amino-5,6-dimethyl-1,2,4-triazine (17584-12-2)

化学的性質

化学的特性PINK TO YELLOW-BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 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. 4 (87%)

安全データ

wgk: 3
rtecs: XY3177100
hs_code: 29336990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3-Amino-5,6-dimethyl-1,2,4-triazine was used in intramolecular cyclization reaction of various 1,2-bis(amidinohydrazone)s.

一般的な説明3-Amino-5,6-dimethyl-1,2,4-triazine reacts with silver trifluoro-methane-sulfonate to yield tris(3-amino-5,6-dimethyl-1,2,4-triazine-κN)silver(I) trifluromethane-sulfonate-3-amino-5,6-dimethyl-1,2,4-triazine. It reacts with an excess of benzoyl chloride in the presence of triethylamine in refluxing chloroform to give 3-dibenzoylamino-5,6-dimethyl-1,2,4-triazine.