CAS 850568-15-9 (4-(Cyclopentylcarbamoyl)phenyl)boronic acid (HCID 2773358)

基本情報

CAS: 850568-15-9
標準SMILES: O=C(NC1CCCC1)c1ccc(B(O)O)cc1
InChIKey: VMJFATWKBZYOFO-UHFFFAOYSA-N
分子式: C12H16BNO3
平均分子量: 233.07 g/mol
単同位体質量: 233.12232377

名称と識別子

優先名称: (4-(Cyclopentylcarbamoyl)phenyl)boronic acid
IUPAC: [4-(cyclopentylcarbamoyl)phenyl]boronic acid
英語名: 4-(CYCLOPENTYLAMINOCARBONYL)PHENYLBORONIC ACID
分子式: C12H16BNO3
分子量: 233.07

名称と別名

850568-15-9(4-(Cyclopentylcarbamoyl)phenyl)boronic acid4-(Cyclopentylaminocarbonyl)phenylboronic acid[4-(cyclopentylcarbamoyl)phenyl]boronic Acid4-(cyclopentylcarbamoyl)phenylboronic acid4-Cyclopentylaminocarbonylphenylboronic acidMFCD03788418Boronic acid, B-[4-[(cyclopentylamino)carbonyl]phenyl]-(4-(Cyclopentylcarbamoyl)phenyl)boronicacid4-(CYCLOPENTYLCARBAMOYL)BENZENEBORONIC ACIDSCHEMBL384423DTXSID70378405

名称をさらに表示

N-CYCLOPENTYL 4-BORONOBENZAMIDE4-(cyclopentylformylamino)phenylboronic acid4-(CYCLOPENTYLAMINOCARBONYL)BENZENEBORONIC ACID4-(CyclopentylcarbaMoyl)benzeneboronic acid, 97%[4-(N-Cyclopentylaminocarbonyl)phenyl]boronic acid[2-[(cyclopentylamino)-oxomethyl]phenyl]boronic acid4-Cyclopentylaminocarbonylphenylboronic acid - C2412

VMJFATWKBZYOFO-UHFFFAOYSA-NAKOS015949596AB15993NCGC00249495-01AS-55273DA-02350SY318827CS-0060789

データベース識別子

CAS: 850568-15-9
PubChem CID: 2773358
DTXSID: DTXSID70378405
EC Number: 689-935-9

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: 3
重原子数: 17
形式電荷: 0
複雑度: 258

物理化学的性質

融点: 196 · 196-200°C
比重(密度): 1.215 · 1.215±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 8.125 · 8.125±0.16(predicted)
CAS データベース: 850568 · 850568-15-9

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.