3-アミノ-4-ブロモ-2-メチルピラゾール

4-Bromo-1-methyl-1H-pyrazol-5-amine

HCID 600351CAS 105675-85-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1ncc(Br)c1N
InChIKey: ODFDZOQJRPDQDF-UHFFFAOYSA-N
分子式: C4H6BrN3
平均分子量: 176.01 g/mol
単同位体質量: 174.97451

名称と識別子

優先名称: 4-Bromo-1-methyl-1H-pyrazol-5-amine
IUPAC: 4-bromo-1-methylpyrazol-5-amine
現地名: 3-アミノ-4-ブロモ-2-メチルピラゾール
英語名: 3-AMINO-4-BROMO-2-METHYLPYRAZOLE
分子式: C4H6BrN3
分子量: 176.01

名称と別名

4-Bromo-1-methyl-1H-pyrazol-5-amine105675-85-25-Amino-4-bromo-1-methyl-1H-pyrazoleDTXSID00344911RefChem:519000DTXCID70295986639-398-13-Amino-4-bromo-2-methylpyrazole4-bromo-2-methylpyrazol-3-amineMFCD000681571H-Pyrazol-5-amine, 4-bromo-1-methyl-5-amino-4-bromo-1-methylpyrazole

名称をさらに表示

3-アミノ-4-ブロモ-2-メチルピラゾールBUTTPARK 24\09-524-bromo-2-methyl-3-pyrazolamine1H-Pyrazol-5-amine,4-bromo-1-methyl-4-Bromo-1-methyl-1H-pyrrazole-5-amine

4-bromo-2-methyl-2,3-dihydro-1H-pyrazol-3-imineA1IHU1955553-75-94-bromo-1-methylpyrazole-5-ylamine4-Bromo-2-methyl-2H-pyrazol-3-ylamine1H-Pyrazol-5-amine,4-SCHEMBL13584073-amino-4-bromo-2-methylpyrazol

データベース識別子

CAS: 105675-85-2
PubChem CID: 600351
DTXSID: DTXSID00344911
EC Number: 639-398-1

物性

構造計算による物性

XLogP: 0.6
極性表面積: 43.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 87

物理化学的性質

融点: 104 °C · 104 °C
沸点: 275 ℃ · 275℃
比重(密度): 1.91 · 1.91
闪点: 120 ℃ · 120℃
貯蔵温度: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
溶解性: アセトニトリル（微量）、DMSO（微量）
外見: 個体
酸解離定数(Pka): 2.12 · 2.12±0.10(Predicted)
色: 茶色
BRN: 7579192 · 7579192
InChI: InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3
InChIKey: ODFDZOQJRPDQDF-UHFFFAOYSA-N
SMILES: N1(C)C(N)=C(Br)C=N1
CAS データベース: 105675 · 105675-85-2(CAS DataBase Reference)

化学的性質

化学的特性Brown Solid

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 (100%): 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 6 reports by companies from 3 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.