3-(N-BOC-アミノメチル)フェニルボロン酸

3-(Aminomethyl)benzeneboronic acid, N-BOC protected

HCID 3684686

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 199609-62-6
標準SMILES: CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1
InChIKey: YHAQUGOSDQZIMA-UHFFFAOYSA-N
分子式: C12H18BNO4
平均分子量: 251.09 g/mol
単同位体質量: 251.13288846

名称と識別子

優先名称: 3-(Aminomethyl)benzeneboronic acid, N-BOC protected
IUPAC: [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
現地名: 3-(N-BOC-アミノメチル)フェニルボロン酸
英語名: 3-((N-Boc-amino)methyl)phenylboronic acid
分子式: C12H18BNO4
分子量: 251.09

名称と別名

3-(Aminomethyl)benzeneboronic acid, N-BOC protectedRefChem:494127695-771-9199609-62-63-(N-Boc-aminomethyl)phenylboronic acid(3-(((tert-Butoxycarbonyl)amino)methyl)phenyl)boronic acid3-((N-Boc-amino)methyl)phenylboronic acid3-((tert-butoxycarbonylamino)methyl)phenylboronic acidMFCD06246052[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic Acid3-N-(BOC)aminomethylphenylboronic acidCarbamic acid, N-[(3-boronophenyl)methyl]-, C-(1,1-dimethylethyl) ester

名称をさらに表示

3-(N-BOC-アミノメチル)フェニルボロン酸N-BOC protected 97%3-[(Boc-amino)methyl]phenylboronic Acid3-(Boc-aMinoMethyl)benzeneboronic acid, 97%3-N-(BOC)aminomethylphenylboronic acid - [B1972]3-(Aminomethyl)benzeneboronicacid,N-BOCprotected97%

[3-[(tert-butoxycarbonylamino)methyl]phenyl]boronic acid3-(TERT-BUTOXYCARBONYLAMINOMETHYL)PHENYLBORONIC ACID[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]boronic acid(3-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)boronic acid3-[(tert-butoxycarbonylamino)methyl]phenylboronic acid3-(n-boc-aminomethyl)benzeneboronic acidn-boc-3-(aminomethyl)benzeneboronic acid[3-(N-Boc-Aminomethyl)phenyl]boronic acid

データベース識別子

CAS: 199609-62-6
PubChem CID: 3684686
DTXSID: DTXSID70395016
EC Number: 695-771-9
Nikkaji: J979.450F

物性

構造計算による物性

極性表面積: 78.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 278

物理化学的性質

融点: 188 · 188-190°C
比重(密度): 1.15 · 1.15±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 8.41 · 8.41±0.10(Predicted)
外見: solid
InChI: 1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKey: YHAQUGOSDQZIMA-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1cccc(c1)B(O)O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+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 CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk: WGK 3
hs_code: 2931900090
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36/37/39-36/37
hazard_class: IRRITANT
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

サプライヤー63 社

上海康恩博医药科技有限公司17510465506 · [email protected]

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]

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

上海腾准生物科技有限公司19821570922 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

化合物ノート

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