CAS 405520-68-5 4-(Dimethylcarbamoyl)phenylboronic Acid (HCID 3503767)

基本情報

CAS: 405520-68-5
標準SMILES: CN(C)C(=O)c1ccc(B(O)O)cc1
InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N
分子式: C9H12BNO3
平均分子量: 193.01 g/mol
単同位体質量: 193.09102364

名称と識別子

優先名称: 4-(Dimethylcarbamoyl)phenylboronic Acid
IUPAC: [4-(dimethylcarbamoyl)phenyl]boronic acid
現地名: 4-(N,N-ジメチルアミノカルボニル)フェニルボロン酸
英語名: 4-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACID
分子式: C9H12BNO3
分子量: 193.01

名称と別名

4-(dimethylcarbamoyl)phenylboronic acidRefChem:516004686-924-0405520-68-54-(N,N-Dimethylaminocarbonyl)phenylboronic acid(4-(Dimethylcarbamoyl)phenyl)boronic acid[4-(dimethylcarbamoyl)phenyl]boronic Acid4-(N,N-Dimethylcarbamoyl)phenylboronic acidMFCD022589434-(N,N-DIMETHYLAMINOCARBONYL)BENZENE BORONIC ACIDBORONIC ACID, [4-[(DIMETHYLAMINO)CARBONYL]PHENYL]-4-(DIMETHYLCARBAMOYL)BENZENEBORONIC ACID

名称をさらに表示

4-(N,N-ジメチルアミノカルボニル)フェニルボロン酸4-(ジメチルカルバモイル)フェニルボロン酸4‐(N,N‐ジメチルアミノカルボニル)フェニルボロン酸P-(N,N-ジメチルアミノカルボニル)フェニルボロン酸4-[(DIMETHYLAMINO)CARBONYL]PHENYLBODimethylaminocarbonyl)phenylboronic acid4-(N,N)-DimethylAmide phenylboronic acid,4-(Dimethylcarbamoyl)benzeneboronic acid 97%4-(N,N-Dimethylcarbamoyl)benzeneboronic acid4-(DiMethylcarbaMoyl)benzeneboronic acid, 97%

AKOS015850617N,N-DIMETHYL 4-BORONOBENZAMIDE4-(dimethylcarbamoyl)-phenylboronic acidSY0310704-(DIMETHYLAMINO)-CARBONYL-BENZENEBORONIC ACIDD2816G1, 4-(N,N-Dimethylaminocarbonyl)-phenylboronic acid, 405520-68-5[4-(dimethylcarSCHEMBL134473

データベース識別子

CAS: 405520-68-5
PubChem CID: 3503767
DTXSID: DTXSID80393109
EC Number: 686-924-0

物性

構造計算による物性

極性表面積: 60.8 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 141 · 141-145 °C
沸点: 407.4 · 407.4±47.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 7.76 · 7.76±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(N(C)C)=O)C=C1)(O)O
CAS データベース: 405520 · 405520-68-5(CAS DataBase Reference)

化学的性質

化学的特性White Crysstalline

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 6 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 (100%)

安全データ

wgk: 1
PRTR法: 第一種指定化学物質
hs_code: 2931900090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39
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 · 2 件

使用Reactant for preparation of:• ;Selective glucocorticoid receptor agonists1• ;(thienopyridine)carboxamides as checkpoint 1 kinase (CHK1) inhibitors2• ;[(pyrrolo[2,3-b]pyridinyl)methylene]hydroxybenzofuranones as ATP-competitive inhibitors of the mammalian target of rapamycin3• ;Pyrrolopyridines as inhibitors of insulin-like growth factor-1 receptor tyrosine kinase4Reactant for:• ;Copper-mediated N-arylation of quinazolinediones5

一般的な説明May contain varying amounts of anhydride