tert-Butyl 4-(bromomethylidene)piperidine-1-carboxylate

HCID 45489892

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基本情報

CAS: 1020329-80-9
標準SMILES: CC(C)(C)OC(=O)N1CCC(=CBr)CC1
InChIKey: IYVCMYUDZHFNJM-UHFFFAOYSA-N
分子式: C11H18BrNO2
平均分子量: 276.17 g/mol
単同位体質量: 275.05209092

名称と識別子

優先名称: tert-Butyl 4-(bromomethylidene)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(bromomethylidene)piperidine-1-carboxylate
英語名: ert-butyl 4-(bromomethylene)piperidine-1-carboxylate
分子式: C11H18BrNO2
分子量: 276.17

名称と別名

1020329-80-9tert-butyl 4-(bromomethylidene)piperidine-1-carboxylateDTXSID90670498RefChem:383539DTXCID30621247830-173-51-Boc-4-(Bromomethylene)piperidineMFCD01632525TERT-BUTYL 4-(BROMOMETHYLENE)PIPERIDINE-1-CARBOXYLATEert-butyl 4-(bromomethylene)piperidine-1-carboxylate1-Piperidinecarboxylic acid, 4-(bromomethylene)-, 1,1-dimethylethyl esterSCHEMBL513246

名称をさらに表示

4-Bromomethylene-piper1-Boc-4-(Bromomethylene)1-N-Boc-4-(bromomethylene)piperidineTert-Butyl4-(bromomethylene)piperidine-1-carboxylateTert-butyl 4-(bromomethylene)piperidin-1-carboxylate4-Bromomethylene-piperidine-1-carboxylic acid tert-butyl ester1-Piperidinecarboxylicacid, 4-(bromomethylene)-, 1,1-dimethy...

1-N-Boc-4-(bromomethylene)piperIYVCMYUDZHFNJM-UHFFFAOYSA-NAKOS015897859SB15354BP-11979SY040586DB-012393C14008

データベース識別子

CAS: 1020329-80-9
PubChem CID: 45489892
DTXSID: DTXSID90670498
EC Number: 830-173-5

物性

構造計算による物性

XLogP: 2.2
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 258

物理化学的性質

沸点: 317.7 · 317.7±35.0 °C(Predicted)
比重(密度): 1.39 · 1.390
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -1.51 · -1.51±0.20(Predicted)
InChI: InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h8H,4-7H2,1-3H3
InChIKey: IYVCMYUDZHFNJM-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC/C(=C\Br)/CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.