1,2,4-トリアジン-3-アミン

3-Amino-1,2,4-triazine

HCID 70715CAS 1120-99-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1nccnn1
InChIKey: MJIWQHRXSLOUJN-UHFFFAOYSA-N
分子式: C3H4N4
平均分子量: 96.09 g/mol
単同位体質量: 96.04359615

名称と識別子

優先名称: 3-Amino-1,2,4-triazine
IUPAC: 1,2,4-triazin-3-amine
現地名: 1,2,4-トリアジン-3-アミン
英語名: 3-Amino-1,2,4-triazine
分子式: C3H4N4
分子量: 96.09

名称と別名

1,2,4-Triazin-3-amine3-Amino-1,2,4-triazine1120-99-6DTXSID90149816RefChem:4966613-ATINEDTXCID5072307214-324-7as-Triazine, 3-amino-3-Amino-as-triazine[1,2,4]triazin-3-ylamineMFCD00006459

名称をさらに表示

3-アミノ-1,2,4-トリアジン1,2,4-トリアジン-3-アミン3-アミノ-1,2,4-トリアゾール3‐アミノ‐1,2,4‐トリアジン1,2,4-Triazine-3-amine3-amino-as-triazinTIMTEC-BB SBB004379Amino-1,2,4-triazine3-amine-1,2,4-Triazin

1,2,4-Triazin-3-ylamine1,2,4-triazine-3-ylamine1,2,4-Triazine, 3-amino-EINECS 214-324-7AI3-61002184433-61-23-Amino-1,2,4-triazine; 3-Amino-as-triazine; NSC 203233; [1,2,4]Triazin-3-ylamine3-amino -1,2,4-triazine

データベース識別子

CAS: 1120-99-6
PubChem CID: 70715
DTXSID: DTXSID90149816
EC Number: 214-324-7
Nikkaji: J90.931I

物性

構造計算による物性

XLogP: -1.2
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: 7
形式電荷: 0
複雑度: 54

物理化学的性質

融点: 174 · 174-177 °C(lit.)
沸点: 169.59 °C · 169.59°C (rough estimate)
比重(密度): 1.217 · 1.2170 (rough estimate)
屈折率: 1.738 · 1.7380 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO（超音波処理）、メタノール（わずかに超音波処理）
酸解離定数(Pka): 3.67 · 3.67±0.63(Predicted)
外見: 結晶性粉末
色: 茶色
InChI: InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)
InChIKey: MJIWQHRXSLOUJN-UHFFFAOYSA-N
SMILES: N1C=CN=C(N)N=1
CAS データベース: 1120 · 1120-99-6(CAS DataBase Reference)

化学的性質

化学的特性BROWN CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.