1-(N-BOC-アミノメチル)-4-(アミノメチル)ベンゼン

tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate

HCID 3354775CAS 108468-00-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)NCc1ccc(CN)cc1
InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N
分子式: C13H20N2O2
平均分子量: 236.31 g/mol
単同位体質量: 236.15247788

名称と識別子

優先名称: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
IUPAC: tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
現地名: 1-(N-BOC-アミノメチル)-4-(アミノメチル)ベンゼン
英語名: 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene
分子式: C13H20N2O2
分子量: 236.31

名称と別名

Tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamatetert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamatetert-butyl N-((4-(aminomethyl)phenyl)methyl)carbamateRefChem:895049628-429-41-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-4tert-butyl 4-(aminomethyl)benzylcarbamateTERT-BUTYL N-[4-(AMINOMETHYL)BENZYL]CARBAMATEMFCD02683058tert-Butyl N-[4-(aminomethyl)benzyl] carbamateN-mono(Boc)-p-xylylenediamine

名称をさらに表示

1-(N-BOC-アミノメチル)-4-(アミノメチル)ベンゼンN-[4-(アミノメチル)ベンジル]カルバミン酸TERT-ブチル4-(Boc-aMinoMethyl)benzylaMine1-(N-BOC-AMINOMETHYL)-4-(AMINOMETHYL) BE1-(N-BOC-AMINOMETHYL)-3-(AMINOMETHYL)BENZENE4-(tert-Butoxycarbonylaminomethyl)benzylamine1-(N-Boc-aMinoMethyl)-4-(aMinoMethyl)benzene 95%

DTXSID70391730N-Boc-4-(aminomethyl)benzylamineAKOS010142082DS-10915SY0331884-(N-tert-butoxycarbonylaminomethyl)benzylamineN-{[4-(aminomethyl)phenyl]methyl}(tert-butoxy)carboxamideN-Boc-p-xylylenediamine

データベース識別子

CAS: 108468-00-4
PubChem CID: 3354775
DTXSID: DTXSID70391730
EC Number: 628-429-4
Nikkaji: J1.133.168H

物性

構造計算による物性

XLogP: 1.3
極性表面積: 64.4 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: 5
重原子数: 17
形式電荷: 0
複雑度: 240

物理化学的性質

融点: 64 · 64-68 °C (lit.)
沸点: 250 °C · 250 °C(lit.)
比重(密度): 1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.523(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 粉
酸解離定数(Pka): 12.29 · 12.29±0.46(Predicted)
色: 白～やや黄みピンクまたはベージュ
InChI: 1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1ccc(CN)cc1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 43 reports by companies from 6 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 CategoriesSkin Irrit. 2 (97.7%)

安全データ

wgk: 3
hs_code: 29215990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene may be used for the synthesis of: oligomeric thioureas bipyrrole-based[2]catenanemodel receptors for dicarboxylates and monosaccharides

一般的な説明1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene is a protected amine.