4-アニリノテトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチル
1-Boc-4-AP
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基本情報
- CAS
125541-22-2- 標準SMILES
CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)CC1- InChIKey
HTIWISWAPVQGMI-UHFFFAOYSA-N- 分子式
- C16H24N2O2
- 平均分子量
- 276.37 g/mol
- 単同位体質量
- 276.18377801
名称と識別子
- 優先名称
- 1-Boc-4-AP
- IUPAC
- tert-butyl 4-anilinopiperidine-1-carboxylate
- 現地名
- 4-アニリノテトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチル
- 英語名
- 1-N-Boc-4-(Phenylamino)piperidine
- 分子式
- C16H24N2O2
- 分子量
- 276.37
名称と別名
tert-butyl 4-(phenylamino)piperidine-1-carboxylate1-BOC-4-APDTXSID90363439RefChem:430095DTXCID903144861-boc-4-AP (tert-butyl 4-(phenylamino)piperidine-1-carboxylate) and its salts864-150-6125541-22-21-Boc-4-(Phenylamino)piperidine1-N-BOC-4-(PHENYLAMINO)PIPERIDINEtert-butyl 4-anilinopiperidine-1-carboxylateMFCD02102489
名称をさらに表示
4-アニリノテトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチル1-N-Boc-4-(Phenylamino)Aniline piperidine(Phenylamino)piperidine4-(Phenylamino)piperidine, N1-BOC protected2-Methyl-2-propanyl 4-anilino-1-piperidinecarboxylate4-(phenylamino)-1-N-Boc-4-(Phenylami
N-tert-Butoxycarbonyl-4-anilinopiperidine1-N-BOC-4-PHENYLAMINOPIPERIDINEtert-butyl 4-(phenylamino)piperidinecarboxylate1-(tert-butoxycarbonyl)-4-phenylaminopiperidinetert-butyl 4-anilinotetrahydro-1(2H)-pyridinecarboxylate4-ANBocPBionet2_0003915PB6P54SRS
データベース識別子
- CAS
125541-22-2- PubChem CID
- 1491502
- DTXSID
DTXSID90363439- ChEMBL
CHEMBL1574621- UNII
- 5PB6P54SRS
- EC Number
- 864-150-6
- Nikkaji
- J305.992H
物性
構造計算による物性補完中
- XLogP
- 3.3
- 極性表面積
- 41.6 Ų
- 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
- 4
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 311
実験および物理化学的性質
Solubility35.2 [ug/mL] (The mean of the results at pH 7.4)
物理化学的性質
- 融点
- 136 · 136-137
- 沸点
- 400.6 · 400.6±38.0 °C(Predicted)
- 比重(密度)
- 1.107 · 1.107±0.06 g/cm3(Predicted)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 15 mg/mL; · DMF: 15mg/mL; DMSO: 25mg/mL; Ethanol: 25mg/mL; Ethanol:PBS (pH 7.2) (1:1): 0.5mg/mL
- 外見
- A crystalline solid
- 酸解離定数(Pka)
- 5 · 5.00±0.20(Predicted)
- InChI
- InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-14(10-12-18)17-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
- InChIKey
- HTIWISWAPVQGMI-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(NC2=CC=CC=C2)CC1
化学的性質
化学的特性Pale Brown Solid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- hs_code
- 2933399990
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_note
- Harmful/Irritant
- hazard_class
- IRRITANT
化学と産業
用途と製造
DEA Listed Chemicals
1-boc-4-AP (tert-butyl 4-(phenylamino)piperidine-1-carboxylate) and its salts
A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)
応用分野
説明4-Anilino-1-Boc-piperidine is an analytical reference standard that is structurally similar to known opioids. 4-Anilino-1-Boc-piperidine is a precursor in the synthesis of 4-anilinopiperidine . This product is intended for research and forensic applications.
使用Intermediate in the preparation of Fentanyl derivatives.
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