4-N-(メタンスルホンアミド)フェニルボロン酸

(4-Methanesulfonamidophenyl)boronic acid

HCID 2773537

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 380430-57-9
標準SMILES: CS(=O)(=O)Nc1ccc(B(O)O)cc1
InChIKey: NDVJJEADFLTFCD-UHFFFAOYSA-N
分子式: C7H10BNO4S
平均分子量: 215.04 g/mol
単同位体質量: 215.0423591

名称と識別子

優先名称: (4-Methanesulfonamidophenyl)boronic acid
IUPAC: [4-(methanesulfonamido)phenyl]boronic acid
現地名: 4-N-(メタンスルホンアミド)フェニルボロン酸
英語名: 4-(METHYLSULFONYLAMINO)PHENYLBORONIC ACID
分子式: C7H10BNO4S
分子量: 215.03

名称と別名

(4-methanesulfonamidophenyl)boronic Acid(4-(METHYLSULFONAMIDO)PHENYL)BORONIC ACID[4-(Methylsulfonamido)phenyl]boronic acidRefChem:402908687-024-0380430-57-94-(Methylsulfonylamino)phenylboronic acid4-METHYLSULFONYLAMINOPHENYLBORONIC ACID[4-(methanesulfonamido)phenyl]boronic acid4-(Methylsulfonamido)phenylboronic Acid4-Methanesulfonylaminophenylboronic acid4-(Methanesulfonylamino)phenylboronic acid

名称をさらに表示

4-N-(メタンスルホンアミド)フェニルボロン酸4-(メチルスルホニルアミノ)フェニルボロン酸4-メタンスルホニルアミノフェニルボロン酸N-4-メタンスルホンアミドフェニルボロン酸4-(メタンスルホニルアミノ)フェニルボロン酸AKOS BRN-0584N-4-METHANESULFONAMIDEPHENYLBORONIC ACID4-N-(METHANESULFONAMIDE)PHENYLBORONIC ACID(4-METHYLSULFONYL)AMINOBENZENEBORONIC ACIDN-4-MethanesulfonaMidephenylboronic acid >=95%4-(Methylsulphonyl)aminobenzeneboronic acid 95%

MFCD021794734-[(Methylsulphonyl)amino]benzeneboronic acid4-(Methylsulfonylamino)phenylboronicacidBORONIC ACID, [4-[(METHYLSULFONYL)AMINO]PHENYL]-{4-[(methylsulfonyl)amino]phenyl}boronic acidSCHEMBL1316264-(Mesylamino)phenylboronic acidDTXSID20378536

データベース識別子

CAS: 380430-57-9
PubChem CID: 2773537
DTXSID: DTXSID20378536
EC Number: 687-024-0

物性

構造計算による物性

極性表面積: 95 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 266

物理化学的性質

融点: 148 · 148-154°C
沸点: 421.8 · 421.8±55.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: solid
酸解離定数(Pka): 8.42 · 8.42±0.10(Predicted)
色: Beige
InChI: 1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChIKey: NDVJJEADFLTFCD-UHFFFAOYSA-N
SMILES: CS(=O)(=O)Nc1ccc(cc1)B(O)O
CAS データベース: 380430 · 380430-57-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 45 reports by companies from 5 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 CategoriesAcute Tox. 4 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 1
hs_code: 2931900090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye 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

用途有機合成原料。

使用Reactant for preparation of:• ;Potent and selective inhibitors of IKK-β1• ;Inhibitors for treatment of osteoporosis2• ;Inhibitors of human farnesyl pyrophosphate synthase3• ;Suzuki-type Pd(0) coupling reactions in the synthesis of 2-arylpurines as Cdk inhibitors4