2-メチル-3-ニトロピリジン

2-Methyl-3-nitropyridine

HCID 329360CAS 18699-87-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ncccc1[N+](=O)[O-]
InChIKey: CCFGTKQIRWHYTB-UHFFFAOYSA-N
分子式: C6H6N2O2
平均分子量: 138.12 g/mol
単同位体質量: 138.04292743

名称と識別子

優先名称: 2-Methyl-3-nitropyridine
IUPAC: 2-methyl-3-nitropyridine
現地名: 2-メチル-3-ニトロピリジン
英語名: 2-Methyl-3-nitropyridine
分子式: C6H6N2O2
分子量: 138.12

名称と別名

2-Methyl-3-nitropyridineDTXSID10317136RefChem:475387DTXCID50268259805-108-918699-87-12-methyl-3-nitro-pyridine3-Nitro-2-picolineMFCD041141373-NITROPICOLINEnitropicolineSCHEMBL1232447

名称をさらに表示

2-メチル-3-ニトロピリジン3-ニトロ-2-ピコリン2-Methyl-3-nitropyri3-NITRO-2-METHYLPYRIDINE2-Methxy-3-nitropyridinePyridine, 2-Methyl-3-nitro-2-METHYL-3-NITROPYRIDINE 95%Pyridine, 2-methyl-3-nitro- (9CI)2-Methyl-3-nitropyridine , 3-nitropicoline

AC-5610SY008045Pyridine, 2-methylnitro-Pyridine, 2-methyl-3-nitroNSC311455A4138AM20050910FT-0649300

データベース識別子

CAS: 18699-87-1
PubChem CID: 329360
DTXSID: DTXSID10317136
EC Number: 805-108-9
Nikkaji: J843.795E

物性

構造計算による物性

XLogP: 1.1
極性表面積: 58.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 132

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 32 · 32-33°
沸点: 86 °C/5mmHg · 86°C/5mmHg(lit.)
比重(密度): 1.246 · 1.246±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Methanol
外見: powder to lump
酸解離定数(Pka): 1.92 · 1.92±0.10(Predicted)
色: Light yellow to Brown
InChI: InChI=1S/C6H6N2O2/c1-5-6(8(9)10)3-2-4-7-5/h2-4H,1H3
InChIKey: CCFGTKQIRWHYTB-UHFFFAOYSA-N
SMILES: C1(C)=NC=CC=C1[N+]([O-])=O
CAS データベース: 18699 · 18699-87-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H332 (33.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 3 reports by companies from 3 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 (33.3%)

安全データ

hs_code: 2933399990
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT

化学と産業

応用分野

使用2-Methyl-3-nitropyridine is used as a starting reagent to synthesize 3-substituted-4 or 6-azaindoles, and is also used as a reagent to prepare 3-azaindolyl-4-arylmalemides (compounds that exhibit antiproliferative activity).