CAS 107017-73-2 tert-butyl N-(1-(hydroxymethyl)cyclopropyl)carbamate (HCID 11286907)

基本情報

CAS: 107017-73-2
標準SMILES: CC(C)(C)OC(=O)NC1(CO)CC1
InChIKey: HFMAZNJKNNRONT-UHFFFAOYSA-N
分子式: C9H17NO3
平均分子量: 187.24 g/mol
単同位体質量: 187.1208434

名称と識別子

優先名称: tert-butyl N-(1-(hydroxymethyl)cyclopropyl)carbamate
IUPAC: tert-butyl N-[1-(hydroxymethyl)cyclopropyl]carbamate
現地名: [1-(tert-ブトキシカルボニルアミノ)シクロプロピル]メタノール
英語名: tert-Butyl (1-(hydroxymethyl)cyclopropyl)carbamate
分子式: C9H17NO3
分子量: 187.24

名称と別名

Tert-butyl N-[1-(hydroxymethyl)cyclopropyl]carbamatetert-butyl N-(1-(hydroxymethyl)cyclopropyl)carbamateRefChem:895281848-817-9107017-73-2tert-Butyl (1-(hydroxymethyl)cyclopropyl)carbamateN-BOC-1-Amino-cyclopropanemethanol1-(Boc-amino)cyclopropylmethanolTERT-BUTYL 1-(HYDROXYMETHYL)CYCLOPROPYLCARBAMATEMFCD09749954tert-butyl [1-(hydroxymethyl)cyclopropyl]carbamate[1-(tert-Butoxycarbonylamino)cyclopropyl]methanol

名称をさらに表示

[1-(tert-ブトキシカルボニルアミノ)シクロプロピル]メタノール[1-(Boc-アミノ)シクロプロピル]メタノール[1-(ヒドロキシメチル)シクロプロピル]カルバミン酸 tert-ブチルSKL325Boc-ACPC-olBoc-1-AmnocyclopropylmethanolBoc-1-AminocyclopropylmethanolBoc-1-aminocyclopropane methanolN-Boc-1-AMinocyclopropylMethanol

Carbamic acid, [1-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl esterSY011131N-Boc-1-amino-1-hydroxymethylcyclopropanetert-butyl (1-(hydroxymethyl) cyclopropyl)carbamate[1-(Boc-amino)cyclopropyl]methanolSCHEMBL56916DTXSID90461202HFMAZNJKNNRONT-UHFFFAOYSA-N

データベース識別子

CAS: 107017-73-2
PubChem CID: 11286907
DTXSID: DTXSID90461202
EC Number: 848-817-9
Nikkaji: J1.413.023C

物性

構造計算による物性

XLogP: 0.6
極性表面積: 58.6 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: 4
重原子数: 13
形式電荷: 0
複雑度: 203

物理化学的性質

融点: 81 to · 81.0 to 85.0 °C
沸点: 294.5 · 294.5±9.0 °C(Predicted)
比重(密度): 1.11 · 1.11±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): 12.24 · 12.24±0.20(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)10-9(6-11)4-5-9/h11H,4-6H2,1-3H3,(H,10,12)
InChIKey: HFMAZNJKNNRONT-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1(CO)CC1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2924297099

化学と産業

応用分野 · 1 件

使用Tert-Butyl (1-(hydroxymethyl)cyclopropyl)carbamate could be converted into spirocyclopropanated analogues 14-CP and 14-CT of the insecticide Thiacloprid [1]. It can also be transformed into spirocyclopropanated analogs of Imidacloprid. This compound could be used to synthesize spirocyclopropanated five-membered ring analog 4-(3,5-Dichlorophenyl)-N-isopropyl-5-oxo-4,6-diazaspiro- [2.4]heptane-6-carboxamide[2].