N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(tert-butoxy)formamide

HCID 801162

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 34387-89-8
標準SMILES: CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C1=O
InChIKey: IOPZBVFVFPPDSC-UHFFFAOYSA-N
分子式: C13H14N2O4
平均分子量: 262.26 g/mol
単同位体質量: 262.09535693

名称と識別子

優先名称: N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(tert-butoxy)formamide
IUPAC: tert-butyl N-(1,3-dioxoisoindol-2-yl)carbamate
英語名: N-(Boc-amino)phthalimide
分子式: C13H14N2O4
分子量: 262.26

名称と別名

N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(tert-butoxy)formamideRefChem:823390838-781-234387-89-8TERT-BUTYL 1,3-DIOXOISOINDOLIN-2-YLCARBAMATEN-(Boc-amino)phthalimideN-(tert-Butoxycarbonylamino)phthalimidetert-butyl N-(1,3-dioxoisoindol-2-yl)carbamateMFCD00686624DTXSID10355437HMS1585G15CS-M1023

名称をさらに表示

104188N-Boc-N-TCPN-Boc-N-TCP N-(Boc-amino)phthalimideN-(Boc-amino)orthobenzenediformylisoamineTert-Butyl 1,3-Dioxoisoindolin-2-YIcarbamateCarbamic acid,N-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-Nμ-Boc-N,N-phthaloylhydrazine, N-(tert-Butoxycarbonylamino)phthalimide

tert-Butyl N-(1,3-dioxoisoindolin-2-yl)carbamateSB64089AS-19801t-butyl (1,3-dioxoisoindolin-2-yl)carbamateW10661tert-butyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamatetert-Butyl 1,3FT-0685034

データベース識別子

CAS: 34387-89-8
PubChem CID: 801162
DTXSID: DTXSID10355437
EC Number: 123-538-9、838-781-2
Nikkaji: J1.383.950F

物性

構造計算による物性

XLogP: 1.8
極性表面積: 75.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 19
形式電荷: 0
複雑度: 389

物理化学的性質

融点: 140 · 140-145 °C
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 50 mg/mL、透明、無色 · テトラヒドロフラン: 50 mg/mL、透明、無色
酸解離定数(Pka): 7.46 · 7.46±0.20(Predicted)
InChI: InChI=1S/C13H14N2O4/c1-13(2,3)19-12(18)14-15-10(16)8-6-4-5-7-9(8)11(15)17/h4-7H,1-3H3,(H,14,18)
InChIKey: IOPZBVFVFPPDSC-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NN1C(=O)C2=C(C1=O)C=CC=C2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.