CAS 832695-88-2 3-(Methylcarbamoyl)benzeneboronic acid (HCID 2773524)

基本情報

CAS: 832695-88-2
標準SMILES: CNC(=O)c1cccc(B(O)O)c1
InChIKey: FYFFPNFUVMBPRZ-UHFFFAOYSA-N
分子式: C8H10BNO3
平均分子量: 178.98 g/mol
単同位体質量: 179.07537358

名称と識別子

優先名称: 3-(Methylcarbamoyl)benzeneboronic acid
IUPAC: [3-(methylcarbamoyl)phenyl]boronic acid
現地名: 3‐(メチルアミノカルボニル)フェニルボロン酸
英語名: 3-(N-Methylaminocarbonyl)phenylboronic acid
分子式: C8H10BNO3
分子量: 178.98

名称と別名

3-(Methylcarbamoyl)benzeneboronic acidRefChem:495532800-535-7832695-88-23-(N-Methylaminocarbonyl)phenylboronic acid(3-(Methylcarbamoyl)phenyl)boronic acid[3-(methylcarbamoyl)phenyl]boronic Acid3-(methylcarbamoyl)phenylboronic acid3-(N-Methylaminocarbonyl)benzeneboronic acidMFCD040389183-(METHYLAMINOCARBONYL)BENZENEBORONIC ACIDBoronic acid, [3-[(methylamino)carbonyl]phenyl]-

名称をさらに表示

3‐(メチルアミノカルボニル)フェニルボロン酸3-(N-メチルアミノカルボニル)フェニルボロン酸3-(メチルアミノカルボニル)フェニルボロン酸3-(N-MethyLaminocarbonyL3-Borono-N-methylbenzamide3-(N-Methylcarbamoyl)benzeneboronic acid3-(N-methylformionine)phenylboronic acid3-(N-Methylcarbamoyl)phenylboronic acid,[3-(MethylaMinocarbonyl)phenyl]boronic Acid

SCHEMBL190230DTXSID90378523FYFFPNFUVMBPRZ-UHFFFAOYSA-N3-(methyl-carbamoyl)phenylboronic acidAKOS005256306(3-(Methylcarbamoyl)phenyl)boronicacid3-methylaminocarbonylbenzeneboronic acidAB17210

データベース識別子

CAS: 832695-88-2
PubChem CID: 2773524
DTXSID: DTXSID90378523
EC Number: 800-535-7

物性

構造計算による物性

極性表面積: 69.6 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 186

物理化学的性質

融点: 114 · 114-124°C
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 7.7 · 7.70±0.10(Predicted)
外見: solid
色: white
CAS データベース: 832695 · 832695-88-2

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+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 CategoriesAcute Tox. 4 (66.7%)

安全データ

PRTR法: 1-405
hs_code: 2931900090
risk_code: 36/37/38-43-41-37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-39-36/37

化学と産業

応用分野

使用3-(N-METHYLAMINOCARBONYL)PHENYLBORONIC ACID is used in the preparation of thiazolopyridinylacetamide derivatives and analogs for use as PI3K and mTOR kinase inhibitors.