CAS 114214-49-2 tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate (HCID 10103880)

基本情報

CAS: 114214-49-2
標準SMILES: CC(C)(C)OC(=O)N1CC2OC2C1
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
分子式: C9H15NO3
平均分子量: 185.22 g/mol
単同位体質量: 185.10519334

名称と識別子

優先名称: tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
IUPAC: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
現地名: 6-オキサ-3-アザビシクロ[3.1.0]ヘキサン-3-カルボン酸 tert-ブチル
英語名: 3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane
分子式: C9H15NO3
分子量: 185.22

名称と別名

114214-49-2tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylateDTXSID90435605tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylateRefChem:383708DTXCID40386431676-408-3NXZIGGBPLGAPTI-UHFFFAOYSA-N3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl esterMFCD086914073-Boc-6-oxa-3-azabicyclo[3.1.0]hexane

名称をさらに表示

6-オキサ-3-アザビシクロ[3.1.0]ヘキサン-3-カルボン酸 tert-ブチル1-(tert-ブトキシカルボニル)-3,4-エポキシピロリジン1-Boc-3,4-エポキシピロリジン6-オキサ-3-アザビシクロ[3.1.0]ヘキサン-3-カルボン酸TERT-ブチルSW-39SWF-39VOSA-011o[3.1.0]hexane3-Boc-6-oxa-3-azabicycLN-Boc-6-Oxa-3-azabicyclo[3.1.0]hexane1-(tert-Butoxycarbonyl)-3,4-epoxypyrrolidine

6-Oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid, 1,1-dimethylethyl estertert-Butyl6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate3-Boc-6-oxa-3-aza-bicyclotert-Butyl 6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylateN-boc-3,4-epoxypyrrolidine1-Boc-3,4-epoxypyrrolidineSCHEMBL376518

物性

構造計算による物性

XLogP: 0.6
極性表面積: 42.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 224

物理化学的性質

沸点: 252.7 · 252.7±33.0 °C(Predicted)
比重(密度): 1.181 · 1.181±0.06 g/cm3(Predicted)
屈折率: 1.46 to · 1.4600 to 1.4640
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to lump to clear liquid
酸解離定数(Pka): -0.98 · -0.98±0.20(Predicted)
色: White or Colorless to Light yellow
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
SMILES: C12C(O1)CN(C(OC(C)(C)C)=O)C2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

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 5 reports by companies from 5 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. 4 (40%)

安全データ

hs_code: 2934999090
消防法: 危-4-3-III
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic Acid tert-Butyl Ester, can be used as an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is used in the synthesis of chiral pyrrolidine Inhibitors with the ability to bind to Neuronal Nitric Oxide Synthase.