Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate (HCID 85270)

名称と識別子

優先名称: Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
IUPAC: ethyl 5-amino-1-phenylpyrazole-4-carboxylate
現地名: 1-フェニル-5-アミノ-1H-ピラゾール-4-カルボン酸エチル
英語名: 5-Amino-4-carbethoxy-1-phenylpyrazole
分子式: C12H13N3O2
分子量: 231.25

名称と別名

16078-71-0Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl esterEINECS 240-224-8DTXSID5073406NSC 75788NSC 221275RefChem:595651DTXCID9035173240-224-85-Amino-4-Carbethoxy-1-Phenylpyrazoleethyl 5-amino-1-phenylpyrazole-4-carboxylate

名称をさらに表示

5-アミノ-1-フェニル-1H-ピラゾール-4-カルボン酸エチル1-フェニル-5-アミノ-1H-ピラゾール-4-カルボン酸エチル5-アミノ-1-フェニルピラゾール-4-カルボン酸エチル5-アミノ-4-カルブエトキシ-1-フェニルピラゾール5-アミノ-1-フェニル-4-ピラゾールカルボン酸エチル5-アミノ-1-フェニル-1H-ピラゾール-4-カルボン酸エチル, 98%AKOS 231-01AKOS B000506AKOS NCG-0076BUTTPARK 19\09-73AKOS BBS-000029405-AMno-4-carbethoxy-1-phenylpyrazole5-amino-4-carboethoxy-1-phenylyrazole

3-Amino-4-carbethoxy-2-phenylpyrazoleMFCD00020731Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl esterNSC-75788NSC-2212755-Amino-4-ethoxycarbonyl-1-phenylpyrazoleEthyl 3-amino-2-phenylpyrazole-4-carboxylate

データベース識別子

CAS: 16078-71-0
PubChem CID: 85270
DTXSID: DTXSID5073406
ChEMBL: CHEMBL1418139
UNII: TA5PP5LH2V
EC Number: 240-224-8
Nikkaji: J286.806G

物性

構造計算による物性

XLogP: 2.3
極性表面積: 70.1 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: 4
重原子数: 17
形式電荷: 0
複雑度: 266

物理化学的性質

融点: 98 · 98-100 °C (lit.)
沸点: 373.33 °C · 373.33°C (rough estimate)
比重(密度): 1.1818 · 1.1818 (rough estimate)
屈折率: 1.529 · 1.5290 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: 25 mg/mL · メタノール：可溶25mg/mL 無色透明
外見: powder to crystal
酸解離定数(Pka): 0.55 · 0.55±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 211079 · 211079
InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKey: AYJIUOZKKTUKKD-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(N)=C(C(OCC)=O)C=N1
CAS データベース: 16078 · 16078-71-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · Ethyl 3-amino-2-phenylpyrazole-4-carboxylate(16078-71-0)
EPAの化学物質情報: 1 H-Pyrazole-4-carboxylic · 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester (16078-71-0)

化学的性質

化学的特性white to light yellow crystalline flakes

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
rtecs: UQ6392025
hs_code: 29331990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39
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

応用分野 · 3 件

用途有機合成原料。

使用Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate may be used as internal standard for the GC-MS determination of etomidate [ethyl-1-(1-phenylethyl)-1H-imidazole-5-carboxylate] in mouse brain tissue.

一般的な説明Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate is a heterocyclic building block.