3-[(メチルスルホニル)オキシ]アゼチジン-1-カルボン酸 tert-ブチル

Tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate

HCID 10753243

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 141699-58-3
標準SMILES: CC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1
InChIKey: XXBDTKYKFFIAEY-UHFFFAOYSA-N
分子式: C9H17NO5S
平均分子量: 251.3 g/mol
単同位体質量: 251.08274364

名称と識別子

優先名称: Tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
IUPAC: tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate
現地名: 3-[(メチルスルホニル)オキシ]アゼチジン-1-カルボン酸 tert-ブチル
英語名: 1-(Tert-butoxycarbonyl)-3-(methanesulfonyloxy)azetidine
分子式: C9H17NO5S
分子量: 251.3

名称と別名

tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylateRefChem:893121676-276-7141699-58-31-Boc-3-Methanesulfonyloxyazetidinetert-Butyl 3-[(methylsulfonyl)oxy]-1-azetanecarboxylate1-(TERT-BUTOXYCARBONYL)-3-(METHANESULFONYLOXY)AZETIDINEMFCD05664832Tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylateC9H17NO5SN-Boc-3-methanesulfonyloxyazetidinetert-butyl 3-((methylsulfonyl)oxy)azetidine-1-carboxylate

名称をさらに表示

3-[(メチルスルホニル)オキシ]アゼチジン-1-カルボン酸 tert-ブチル3-[(メチルスルホニル)オキシ]-1-アゼタンカルボン酸TERT-ブチル1-Boc-3-(mesyloxy)azetidine1-Boc-3-methanesulfonyloxy-azetidineN-Boc 3-(Methylsulfonyloxy)azetidine1-N-BOC-3-METHANESULFONYLOXYAZETIDINE1-(tert-Butoxycarbonyl)-3-(mesyloxy)azetidine1-(tert-butoxycarbonyl)azetidine-3-yl-methanesulfonatetert-Butyl 3-[(methylsulfonyl)oxy]azetane-1-carboxylate

tert-butyl 3-[(methylsulfonyl)oxy]azetidine-1-carboxylateAKOS005069292PB15811B5801EN300-652141-t-butoxycarbonyl-3-(methanesulfonyloxy)azetidinet-butyl 3-[(methylsulfonyl)oxy]azetidine-1-carboxylatetert-butyl 3-[(methylsulfonyl)oxy]-1-azetidinecarboxylate

データベース識別子

CAS: 141699-58-3
PubChem CID: 10753243
DTXSID: DTXSID40444444
EC Number: 676-276-7

物性

構造計算による物性

XLogP: 0.4
極性表面積: 81.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 358

物理化学的性質

融点: 69 °C · 69 °C
沸点: 378.5 · 378.5±31.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -4.18 · -4.18±0.40(Predicted)
色: White to Light yellow
InChI: InChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-10)15-16(4,12)13/h7H,5-6H2,1-4H3
InChIKey: XXBDTKYKFFIAEY-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(OS(C)(=O)=O)C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (75%)

安全データ

ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
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