CAS 454703-20-9 tert-Butyl 3-(methylamino)azetidine-1-carboxylate (HCID 23153172)

基本情報

CAS: 454703-20-9
標準SMILES: CNC1CN(C(=O)OC(C)(C)C)C1
InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N
分子式: C9H18N2O2
平均分子量: 186.25 g/mol
単同位体質量: 186.13682782

名称と識別子

優先名称: tert-Butyl 3-(methylamino)azetidine-1-carboxylate
IUPAC: tert-butyl 3-(methylamino)azetidine-1-carboxylate
現地名: 1-BOC-3-(メチルアミノ)アゼチジン HYDROCHLORIDE
英語名: 1-BOC-3-METHYLAMINOAZETIDINE
分子式: C9H18N2O2
分子量: 186.25

名称と別名

454703-20-9TERT-BUTYL 3-(METHYLAMINO)AZETIDINE-1-CARBOXYLATEDTXSID10963394RefChem:893132DTXCID201391145823-039-21-boc-3-(methylamino)azetidine1-Boc-3-methylaminoazetidineMFCD080619621-Azetidinecarboxylic acid, 3-(methylamino)-, 1,1-dimethylethyl ester3-Methylamino-azetidine-1-carboxylic acid tert-butyl ester1-Azetidinecarboxylicacid, 3-(methylamino)-, 1,1-dimethylethyl ester

名称をさらに表示

1-BOC-3-(メチルアミノ)アゼチジン HYDROCHLORIDE1-BOC-3-(メチルアミノ)アゼチジン1-Boc-3-methylaminoazetine1-Boc-3-(MethylaMino)azet...1-Boc-3-methylaminoazatidine, HCl1-Boc-3-(methylamino)azetidine,95%tert-butyl3-(methylamino)azetidine

1-Boc-3-(methylamino)azetidine HCl1-Boc-3-methylaminoazatidine hydrochloride3-(methylamino)-1-azetidinecarboxylic acid tert-butyl esterSCHEMBL2279078CHEMBL4526096CHRBSEYIEDTNSC-UHFFFAOYSA-NBOC-3-methylaMINOAZETIDINE HClAKOS005258630

データベース識別子

CAS: 454703-20-9
PubChem CID: 23153172
DTXSID: DTXSID10963394
ChEMBL: CHEMBL4526096
EC Number: 823-039-2

物性

構造計算による物性

XLogP: 0.5
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 192

物理化学的性質

沸点: 249 ℃ · 249℃
比重(密度): 1.04 · 1.04
闪点: 105 ℃ · 105℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.23 · 9.23±0.20(Predicted)
外見: liquid
色: Colourless
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7,10H,5-6H2,1-4H3
InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(NC)C1
CAS データベース: 454703 · 454703-20-9

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 3 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. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)

安全データ

ridadr: 2810
hs_code: 2933998090
risk_code: 25-50
hazard_code: T,N
safety_code: 45-61
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects