3-N-BOC-アミノアゼチジン

3-Aminoazetidine, 3-BOC protected

HCID 1519405CAS 91188-13-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)NC1CNC1
InChIKey: NEMXVXVJGXZDRR-UHFFFAOYSA-N
分子式: C8H16N2O2
平均分子量: 172.22 g/mol
単同位体質量: 172.12117776

名称と識別子

優先名称: 3-Aminoazetidine, 3-BOC protected
IUPAC: tert-butyl N-(azetidin-3-yl)carbamate
現地名: 3-N-BOC-アミノアゼチジン
英語名: 3-N-Boc-amino-azetidine
分子式: C8H16N2O2
分子量: 172.22

名称と別名

3-aminoazetidine, 3-boc protectedRefChem:497695676-108-291188-13-5tert-Butyl azetidin-3-ylcarbamate3-N-Boc-amino-azetidine3-(boc-amino)azetidineTert-butyl N-(azetidin-3-yl)carbamate3-Boc-aminoazetidine3-N-Boc-aminoazetidine3-(n-boc-amino)azetidineMFCD01861759

名称をさらに表示

3-N-BOC-アミノアゼチジンAzetidin-3-yl-carbamic acid tert-butyl ester HCl3-Boc-Aaminoazetidine3-BOC-AMINOAZETIDINE 98%3-Boc-aminoazetidine HCl3-N-Boc-Amino-azetidine ,98%tert-butylazetidin-1-ylcarbamate

Azetidin-3-yl-carbamic acid tert-butyl estertert-butyl N-azetidin-3-ylcarbamate3-(tert-butoxycarbonylamino)azetidineCarbamic acid, 3-azetidinyl-, 1,1-dimethylethyl esterEN300-1183913-(BOC-AMINO)-AZETIDINE3-[(tert-Butoxycarbonyl)amino]azetidineSCHEMBL114920

データベース識別子

CAS: 91188-13-5
PubChem CID: 1519405
DTXSID: DTXSID50364023
EC Number: 676-108-2
Nikkaji: J3.174.967K

物性

構造計算による物性

XLogP: 0.3
極性表面積: 50.4 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: 3
重原子数: 12
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 63 · 63-72°C
沸点: 268 ℃ · 268℃
比重(密度): 1.06 · 1.06
闪点: 116 ° · 116°(241°F)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 12.26 · 12.26±0.40(Predicted)
外見: powder
色: White
水溶解度: 水に溶ける。 (5g/100ml)
InChI: InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-9-5-6/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKey: NEMXVXVJGXZDRR-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1CNC1
CAS データベース: 91188 · 91188-13-5(CAS DataBase Reference)

化学的性質

化学的特性white powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): 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 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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 4 reports by companies from 3 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 (25%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (25%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2933998090
risk_code: 36/37/38-52
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用It is an intermediate in organic syntheses.

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