5-Amino-4-cyanopyrazole (HCID 85515)

概要

structure in first source

名称と識別子

優先名称: 5-Amino-4-cyanopyrazole
IUPAC: 5-amino-1H-pyrazole-4-carbonitrile
現地名: 3-アミノ-4-ピラゾールカルボニトリル
英語名: 3-Amino-4-pyrazolecarbonitrile
分子式: C4H4N4
分子量: 108.1

名称と別名

5-Amino-4-cyanopyrazoleRefChem:9299816617-46-25-amino-1H-pyrazole-4-carbonitrile3-Amino-4-pyrazolecarbonitrile3-Amino-1H-pyrazole-4-carbonitrile3-Amino-4-cyanopyrazole1204396-41-73-Aminopyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 3-amino-5-Aminopyrazole-4-carbonitrileMFCD00005237

名称をさらに表示

3-アミノ-4-ピラゾールカルボニトリル3-アミノ-1H-ピラゾール-4-カルボニトリル3-アミノ-4-シアノ-1H-ピラゾール3-アミノ-4-シアノピラゾル3－アミノ－4－シアノピラゾ-ル3-アミノピラゾール-4-カルボニトリル３アミノ４ピラゾルカルボニトリル3-アミノ-4-シアノピラゾール3‐アミノ‐4‐ピラゾールカルボニトリルAKOS B016028BUTTPARK 29\04-77TIMTEC-BB SBB001871ART-CHEM-BB B016028Zaleplon Impurity 3

3-amino-4-cyano-1h-pyrazole4-cyano-5-aminopyrazolePyrazole-4-carbonitrile, 3-amino-Allopurinol Nitrile Impurity5-Amino-4-pyrazolecarbonitrileMFCD00067703NSC 449323-Aminopyrazole-4-nitrile

データベース識別子

CAS: 16617-46-2
PubChem CID: 85515
DTXSID: DTXSID9066091
UNII: OOB953S9X2
EC Number: 240-665-6
Nikkaji: J25.251D、J25.252B

物性

構造計算による物性

XLogP: 0.1
極性表面積: 78.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 123

物理化学的性質

融点: 172 · 172-174 °C(lit.)
沸点: 192.71 °C · 192.71°C (rough estimate)
比重(密度): 1.2722 · 1.2722 (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（微量）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 11.58 · 11.58±0.50(Predicted)
色: 薄黄色から茶橙色
BRN: 2647 · 2647
InChI: InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)
InChIKey: FFNKBQRKZRMYCL-UHFFFAOYSA-N
SMILES: N1C=C(C#N)C(N)=N1
CAS データベース: 16617 · 16617-46-2(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Amino-4-cyano-pyrazole(16617-46-2)
EPAの化学物質情報: 1 H-Pyrazole-4-carbonitrile, · 1H-Pyrazole-4-carbonitrile, 3-amino- (16617-46-2)

化学的性質

化学的特性Tan Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (15.4%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 7 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 (61.5%)

安全データ

F: 10
wgk: 3
tsca: TSCA listed
ridadr: 3439
hs_code: 29331990
risk_code: 20/21/22-20/21-36/37/38
hazard_code: Xn,T
safety_code: 22-24/25-23-36-26
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Pyrazole-4-carbonitrile, 3-amino-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

説明The molecular structure of 3-Amino-4-pyrazolecarbonitrile contains a cyano structure and an active amino unit. Its solubility in water is low, but its solubility in alcoholic organic solvents is high. As an intermediate in organic synthesis and medicinal chemistry, 3-Amino-4-pyrazolecarbonitrile can synthesize drug molecules. For example, it can be used to synthesize the drug molecule zaleplon.

使用3-Amino-4-pyrazolecarbonitrile has been a useful synthetic intermediate.