CAS 877134-77-5 4-(Carbamoylamino)benzeneboronic acid, pinacol ester (HCID 16727440)

基本情報

CAS: 877134-77-5
標準SMILES: CC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C
InChIKey: BVWCMMVUJQHJJE-UHFFFAOYSA-N
分子式: C13H19BN2O3
平均分子量: 262.11 g/mol
単同位体質量: 262.1488726

名称と識別子

優先名称: 4-(Carbamoylamino)benzeneboronic acid, pinacol ester
IUPAC: [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
英語名: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
分子式: C13H19BN2O3
分子量: 262.11

名称と別名

4-(Carbamoylamino)benzeneboronic acid, pinacol esterRefChem:515480685-566-2877134-77-51-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea4-(Ureido)phenylboronic acid, pinacol ester4-Ureidophenylboronic Acid Pinacol Ester[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]UREAMFCD06795683N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

名称をさらに表示

4-(Carbamoylamino)benzeneboronic acid4-Ureidobenzeneboronic acid pinacol ester, 98%4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenylurea4-(Carbamoylamino)benzeneboronicacid,pinacolester98%4-(Carbamoylamino)benzeneboronic acid, pinacol ester 98%4-(N-AMINOCARBONYL)AMINOPHENYLBORONIC ACID, PINACOL ESTER

SCHEMBL251814DTXSID70587398BVWCMMVUJQHJJE-UHFFFAOYSA-NSTR09939AC7052AKOS015999901AB29247NCGC00662909-01

データベース識別子

CAS: 877134-77-5
PubChem CID: 16727440
DTXSID: DTXSID70587398
EC Number: 685-566-2
Nikkaji: J3.190.575C

物性

構造計算による物性

極性表面積: 73.6 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: 19
形式電荷: 0
複雑度: 336

物理化学的性質

融点: 124 · 124-128℃
沸点: 379.7 · 379.7±25.0 °C(Predicted)
比重(密度): 1.14 · 1.14±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.49 · 14.49±0.50(Predicted)
外見: solid
色: Gray

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 2 reports by companies from 2 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 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

安全データ

hs_code: 2931900090
risk_code: 22
hazard_code: Xi,Xn
hazard_note: Irritant

化学と産業

サプライヤー23 社

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

阿法埃莎（中国）化学有限公司400-6106006 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

化合物ノート

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