CAS 83948-53-2 tert-butyl N-(3-bromopropyl)carbamate (HCID 4460490)

名称と識別子

優先名称: tert-butyl N-(3-bromopropyl)carbamate
IUPAC: tert-butyl N-(3-bromopropyl)carbamate
現地名: 3-(tert-ブトキシカルボニルアミノ)プロピルブロミド
英語名: tert-Butyl 3-bromopropylcarbamate
分子式: C8H16BrNO2
分子量: 238.12

名称と別名

tert-Butyl N-(3-bromopropyl)carbamateRefChem:895941629-016-183948-53-23-(Boc-amino)propyl bromidetert-Butyl 3-bromopropylcarbamate3-(Boc-Amino)propylbromidetert-Butyl (3-bromopropyl)carbamateMFCD02683429(3-bromo-propyl)-carbamic acid tert-butyl esterN-tert-butoxycarbonyl-3-bromopropylamineN-(3-Bromopropyl)carbamic Acid tert-Butyl Ester

名称をさらに表示

3-(tert-ブトキシカルボニルアミノ)プロピルブロミド3-(Boc-アミノ)プロピルブロミドN-(3-ブロモプロピル)カルバミン酸 tert-ブチル3-(BOC-アミノ)プロピル=ブロミドN-boc-3-aminopropyl bromideN-Boc 3-broMopropan-1-aMine3-(BOC-amino)propyl bromide,95%3-(Boc-amino)propyl bromide >=96.0% (GC)

N-BOC-3-BROMOPROPYLAMINE3-(tert-Butoxycarbonylamino)propyl Bromide(3-bromopropyl)-carbamic acid tert-butyl esterTert-butylN-(3-bromopropyl)carbamateN-Boc-BromopropylamineBoc-3-bromopropylamineCarbamic acid, (3-bromopropyl)-, 1,1-dimethylethyl ester3-Bromopropylcarbamic acid tert-butyl ester

データベース識別子

CAS: 83948-53-2
PubChem CID: 4460490
DTXSID: DTXSID40403511
EC Number: 629-016-1
Nikkaji: J990.207D

物性

構造計算による物性

XLogP: 2
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: 5
重原子数: 12
形式電荷: 0
複雑度: 142

物理化学的性質

融点: 37 · 37-39 °C
沸点: 285.3 · 285.3±23.0 °C(Predicted)
比重(密度): 1.279 · 1.279±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Ethyl Acetate (Sparingly), Methanol (Slightly)
酸解離定数(Pka): 12.48 · 12.48±0.46(Predicted)
外見: 低融点固体
色: 白い
BRN: 4176344 · 4176344
InChI: InChI=1S/C8H16BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKey: IOKGWQZQCNXXLD-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCCBr
CAS データベース: 83948 · 83948-53-2

化学的性質

化学的特性White low melting solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.5%): 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, P317, 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 8 reports by companies from 7 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 (87.5%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (50%)；STOT SE 3 (87.5%)

安全データ

F: 10-21
wgk: 3
hs_code: 29241990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-24/25
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-(Boc-amino)propyl bromide can be used as an alkylating reagent for the synthesis of:Benzydamine analogs to be used as activators for soluble guanylate cyclase.N-substituted chromenotriazolopyrimidine, human murine double minute 2 (MDM2) inhibitor.Protected amines from piperidine derivatives to be further used for synthesis of sulfonamide series.It can also be used for the post-polymerization quaternization of polymers to synthesize functional cationic polymers and antimicrobial agents.