4-ニトロピラゾール

4-nitro-1H-pyrazole

HCID 16376CAS 2075-46-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cn[nH]c1
InChIKey: XORHNJQEWQGXCN-UHFFFAOYSA-N
分子式: C3H3N3O2
平均分子量: 113.08 g/mol
単同位体質量: 113.02252634

名称と識別子

優先名称: 4-nitro-1H-pyrazole
IUPAC: 4-nitro-1H-pyrazole
現地名: 4-ニトロピラゾール
英語名: 4-Nitropyrazole
分子式: C3H3N3O2
分子量: 113.07

名称と別名

4-Nitro-1H-pyrazole4-NitropyrazoleRefChem:525841629-226-32075-46-91H-Pyrazole, 4-nitro-PYRAZOLE, 4-NITRO-4-nitropyrazolMFCD001596264-Nitro-1H-pyrazole, 97%SB35228SY005156

名称をさらに表示

4-ニトロピラゾール4-ニトロ-1H-ピラゾールAKOS B0014694-Notropyrazole4-nitro-pyrazolVITAS-BB TBB0006674-Nitropyrazole>TIMTEC-BB SBB000042

EN300-30405AF-625/00306041F2147-09324-NITROPYRRAZOLEBCP261624-NO2-pyrazole4-nitro-1H-pyrazol4-nitro-1-H-pyrazole

データベース識別子

CAS: 2075-46-9
PubChem CID: 16376
DTXSID: DTXSID10174827
EC Number: 629-226-3
Nikkaji: J461.864E

物性

構造計算による物性

XLogP: 0.6
極性表面積: 74.5 Å²
水素結合供与体数: 1
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: 99.2

実験および物理化学的性質

LogP0.59

物理化学的性質

融点: 160 · 160-164°C
沸点: 323 °C · 323°C(lit.)
比重(密度): 1.552 · 1.552±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 9.63 · 9.63±0.50(Predicted)
色: 白い
InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
InChIKey: XORHNJQEWQGXCN-UHFFFAOYSA-N
SMILES: N1C=C([N+]([O-])=O)C=N1
CAS データベース: 2075 · 2075-46-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-NO2-pyrazole(2075-46-9)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Danger

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 49 reports by companies from 8 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 (89.8%)

安全データ

wgk: WGK 3
rtecs: UQ7880000
hs_code: 29331990
risk_code: 22-41
hazard_code: Xi,Xn
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Nitropyrazole, is a building block for the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can be used for the synthesis of highly selective, brain-penetrant aminopyrazole LRRK2 Inhibitor, as a potentially viable treatment for Parkinson''s disease.