tert-Butyl (5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate

HCID 46737997CAS 1150561-75-3

基本情報

標準SMILES: Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)OC(C)(C)C)c1
InChIKey: WVTNHPZOSNRLET-UHFFFAOYSA-N
分子式: C18H28BNO4
平均分子量: 333.2 g/mol
単同位体質量: 333.21113878

名称と識別子

優先名称: tert-Butyl (5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
IUPAC: tert-butyl N-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
英語名: 2-(BOC-Amino)-4-methylphenylboronic acid,pinacol
分子式: C18H28BNO4
分子量: 333.23

名称と別名

1150561-75-3tert-Butyl (5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamatetert-butyl N-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamateMFCD11044437Carbamic acid, N-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dimethylethyl estertert-Butyl [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate2-(Boc-amino)-4-methylphenylboronic acid pinacol ester2-(TERT-BUTOXYCARBONYLAMINO)-4-METHYLPHENYLBORONIC ACID, PINACOL ESTERSCHEMBL1062259DTXSID50674154WVTNHPZOSNRLET-UHFFFAOYSA-NAKOS015960319

名称をさらに表示

2-(BOC-AMINO)-4-METHYLPHENYLBORONIC ACID2-(BOC-Amino)-4-methylphenylboronic acid,pinacol2-(BOC-Amino)-4-methylphenylboronic acid, pinacol ester2-(tert-Butoxycarbonylamino)-4-methylphenylboronic acid pinacol ester

SB83442tert-butyl 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbamateCS-04413182-(tert-Butoxycarbonylamino)-4-methylphenylboronic acid pinacol ester, AldrichCPRtert-Butyl(5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate

データベース識別子

CAS: 1150561-75-3
PubChem CID: 46737997
DTXSID: DTXSID50674154
EC Number: 691-137-0

物性

構造計算による物性

極性表面積: 56.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 456

物理化学的性質

貯蔵温度: 2 · 2-8°C
外見: solid
InChI: 1S/C18H28BNO4/c1-12-9-10-13(19-23-17(5,6)18(7,8)24-19)14(11-12)20-15(21)22-16(2,3)4/h9-11H,1-8H3,(H,20,21)
InChIKey: WVTNHPZOSNRLET-UHFFFAOYSA-N
SMILES: CC(O1)(C)C(C)(C)OB1C2=C(NC(OC(C)(C)C)=O)C=C(C)C=C2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.