4-アミノ-3,5-キシレノール

4-Amino-3,5-dimethylphenol

HCID 76543

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3096-70-6
標準SMILES: Cc1cc(O)cc(C)c1N
InChIKey: GCWYXRHXGLFVFE-UHFFFAOYSA-N
分子式: C8H11NO
平均分子量: 137.18 g/mol
単同位体質量: 137.08406397

名称と識別子

優先名称: 4-Amino-3,5-dimethylphenol
IUPAC: 4-amino-3,5-dimethylphenol
現地名: 4-アミノ-3,5-キシレノール
英語名: 4-Amino-3,5-xylenol
分子式: C8H11NO
分子量: 137.18

名称と別名

4-Amino-3,5-dimethylphenol3096-70-64-Amino-3,5-xylenol3,5-Dimethyl-4-aminophenol4-Hydroxy-2,6-dimethylanilinePhenol, 4-amino-3,5-dimethyl-3,5-Xylenol, 4-amino-NSC 38030EINECS 221-448-5UNII-1S8G005MHPNSC-38030BRN 2082260

名称をさらに表示

4-アミノ-3,5-キシレノール4-アミノ-3,5-ジメチルフェノール3,5-ジメチル-4-アミノフェノール4-ヒドロキシ-2,6-ジメチルアニリン3,5-ジメチニル-4-アミノフェノールWLN: ZR DQ B1 F14-amino-5-xylenol4-Amino-3-Xylenol4-Amino-3,5-xyleol4-Hydroxy-2,6-xylidine

1S8G005MHPDTXSID8040272CHEBI:555454-13-00-01855 (Beilstein Handbook Reference)RefChem:97716DTXCID6020272Phenol, 4-amino-3,5-dimethyl-(9CI)1,3-Dimethyl-2-amino-5-xylenol

データベース識別子

CAS: 3096-70-6
PubChem CID: 76543
DTXSID: DTXSID8040272
ChEBI: CHEBI:55545
UNII: 1S8G005MHP
EC Number: 221-448-5
Nikkaji: J107.276E

物性

構造計算による物性

XLogP: 0.7
極性表面積: 46.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 104

物理化学的性質

融点: 181 °C · 181 °C
沸点: 296.5 · 296.5±28.0 °C(Predicted)
比重(密度): 1.118 · 1.118±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 10.47 · 10.47±0.23(Predicted)
色: White to Gray to Brown
InChI: InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3
InChIKey: GCWYXRHXGLFVFE-UHFFFAOYSA-N
SMILES: C1(O)=CC(C)=C(N)C(C)=C1
CAS データベース: 3096 · 3096-70-6(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

H400 (93%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.；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.

危険有害性情報

Hazard Classes and CategoriesAquatic Acute 1 (93%)

毒性情報

Acute Toxicity LinkChemical: XYLENOL DIMETHYLAMINO

安全データ

rtecs: ZE6740000
hs_code: 2922290090
risk_code: 50
hazard_code: N
safety_code: 61

化学と産業

薬理情報

Metabolism/Metabolites4-hydroxy-2,6-dimethylaniline has known human metabolites that include (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.；4-hydroxy-2,6-dimethylaniline is a known human metabolite of 2,6-Xylidine.

Tissue LocationsKidney；Liver

Metabolite PathwaysLidocaine (Antiarrhythmic) Action Pathway；Lidocaine (Local Anaesthetic) Action Pathway；Lidocaine (Local Anaesthetic) Metabolism Pathway

用途と製造

Use ClassificationMETABOLITE-MEXACARBATES

応用分野

使用A major Lidocaine metabolite.

上流・下流製品情報

上流原料

下流製品

4-アミノ-2,6-ジメチルフェノール 4-methoxy-2,6-dimethyl-aniline

サプライヤー100 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

補足説明

定義ChEBI: A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.

化合物ノート

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