(4-ブロモブチル)カルバミン酸TERT-ブチル

tert-butyl N-(4-bromobutyl)carbamate

HCID 10868765

ノート反応

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基本情報

CAS: 164365-88-2
標準SMILES: CC(C)(C)OC(=O)NCCCCBr
InChIKey: GKGFAEREWWZBKY-UHFFFAOYSA-N
分子式: C9H18BrNO2
平均分子量: 252.15 g/mol
単同位体質量: 251.05209092

名称と識別子

優先名称: tert-butyl N-(4-bromobutyl)carbamate
IUPAC: tert-butyl N-(4-bromobutyl)carbamate
現地名: (4-ブロモブチル)カルバミン酸TERT-ブチル
英語名: tert-butyl (4-bromobutyl)carbamate
分子式: C9H18BrNO2
分子量: 252.15

名称と別名

tert-Butyl N-(4-bromobutyl)carbamateRefChem:896121628-851-9164365-88-24-(Boc-amino)butyl bromidetert-butyl (4-bromobutyl)carbamate4-(t-Boc-amino)-1-butyl BromideBoc-NH-C4-BrMFCD06201020CARBAMIC ACID, N-(4-BROMOBUTYL)-, 1,1-DIMETHYLETHYL ESTERtert-butyl(4-bromobutyl)carbamateN-Boc 4-bromobutan-1-amine

名称をさらに表示

(4-ブロモブチル)カルバミン酸TERT-ブチル4-(BOC-アミノ)ブチルブロミド4-(T-BOC-アミノ)-1-ブチルブロミドtert-Butyl (4-bromobutyl)ert-butylN-(4-bromobutyl)carbamate(4-bromo-butyl)-carbamic acid tert-butyl ester4-(BOC-AMINO)BUTYL BROMIDE ISO 9001：2015 REACH4-(Boc-aMino)butyl broMide technical, >=90% (AT)

1,1-dimethylethyl (4-bromobutyl)carbamate4-(Boc-amino) Butyl BromideCarbamic acid, (4-bromobutyl)-, 1,1-dimethylethyl estertert-Butyl 4-bromobutylcarbamateN-(tert-Butoxycarbonyl)-1-bromobutan-4-ylamineAB6564DS-15335SY018080

データベース識別子

CAS: 164365-88-2
PubChem CID: 10868765
DTXSID: DTXSID60446526
UNII: KWX42DWP3K
EC Number: 628-851-9
Nikkaji: J1.141.088J

物性

構造計算による物性

XLogP: 2.4
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 154

物理化学的性質

沸点: 308.8 · 308.8±25.0 °C(Predicted)
比重(密度): 1.228 · 1.228
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: Low-Melting Solid
酸解離定数(Pka): 12.76 · 12.76±0.46(Predicted)
色: White to Pale Yellow
InChI: InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKey: GKGFAEREWWZBKY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCCCBr

化学的性質

化学的特性Off-White Low Melting Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H318 (97.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesEye Dam. 1 (97.7%)

安全データ

wgk: 3
risk_code: 41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用4-(Boc-amino)butyl bromide can be used:For the synthesis of N-Boc-aminoalkoxyphenyl derivatives, precursor to pharmacophore elements for the treatment of glaucoma.For the synthesis of various aloperine derivatives with potential application as anti-HIV agents.For the modification of 4,5,6,7-tetrabromobenzotriazole (TBB) derivatives to generate improved CK2 inhibitors.