3,5-ジメチル-4-ニトロ-2-ピリジンメタノール

(3,5-Dimethyl-4-nitropyridin-2-yl)methanol

HCID 4049415

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 149082-03-1
標準SMILES: Cc1cnc(CO)c(C)c1[N+](=O)[O-]
InChIKey: KBCDOXSSYLFMHH-UHFFFAOYSA-N
分子式: C8H10N2O3
平均分子量: 182.18 g/mol
単同位体質量: 182.06914218

名称と識別子

優先名称: (3,5-Dimethyl-4-nitropyridin-2-yl)methanol
IUPAC: (3,5-dimethyl-4-nitro-2-pyridinyl)methanol
現地名: 3,5-ジメチル-4-ニトロ-2-ピリジンメタノール
英語名: 3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine
分子式: C8H10N2O3
分子量: 182.18

名称と別名

149082-03-1(3,5-dimethyl-4-nitropyridin-2-yl)methanol3,5-Dimethyl-4-nitro-2-pyridinemethanolDTXSID20398774RefChem:399391DTXCID50349633604-675-83,5-Dimethyl-2-hydroxymethyl-4-nitropyridine2-Pyridinemethanol, 3,5-dimethyl-4-nitro-3,5-Dimethyl-4-nitropyridine-2-methanolOmeprazole Impurity 682-(Hydroxymethyl)-3,5-dimethyl-4-nitropyridine

名称をさらに表示

3,5-ジメチル-4-ニトロ-2-ピリジンメタノール2-(ヒドロキシメチル)-3,5-ジメチル-4-ニトロピリジンEsomeprazole Impurity 633,5-Dimethyl-4-nitro pyridin-2-methanol3,5-(DIMETHYL-4-NITRO-2-PYRIDYL)METHANOL(3,5-DIMETHYL-4-NITRO-2-PYRIDYL)METHAN-&(3,5-dimethyl-4-nitro-2-pyridyl)-1-metha3,5-Dimethyl-4-nitro-2-pyridinemethanol>

MFCD034260352-hydroxymethyl-3,5-dimethyl-4-nitropyridine(3,5-dimethyl-4-nitro-2-pyridyl)methan-1-ol4-Nitro-3,5-dimethyl-2-(hydroxymethyl)pyridineUK5VP8BF45(3,5-DIMETHYL-4-NITRO-2-PYRIDYL)METHANOLSCHEMBL3089370CHEMBL4444883

データベース識別子

CAS: 149082-03-1
PubChem CID: 4049415
DTXSID: DTXSID20398774
ChEMBL: CHEMBL4444883
UNII: UK5VP8BF45
EC Number: 604-675-8

物性

構造計算による物性

XLogP: 0.6
極性表面積: 78.9 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: 1
重原子数: 13
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 66 · 66-70 °C (lit.)
沸点: 349.7 · 349.7±37.0 °C(Predicted)
比重(密度): 1.293 · 1.293±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 12.97 · 12.97±0.10(Predicted)
色: White to Gray to Brown
InChI: 1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3
InChIKey: KBCDOXSSYLFMHH-UHFFFAOYSA-N
SMILES: Cc1cnc(CO)c(C)c1[N+]([O-])=O
CAS データベース: 149082 · 149082-03-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 5 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 (11.1%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

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化合物ノート

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