CAS 112914-13-3 2-Aminomethyl-4-(4-fluorobenzyl)morpholine (HCID 10242735)

基本情報

CAS: 112914-13-3
標準SMILES: NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: JHSPPBBJOLKJDH-UHFFFAOYSA-N
分子式: C12H17FN2O
平均分子量: 224.27 g/mol
単同位体質量: 224.13249138

名称と識別子

優先名称: 2-Aminomethyl-4-(4-fluorobenzyl)morpholine
IUPAC: [4-[(4-fluorophenyl)methyl]morpholin-2-yl]methanamine
現地名: 2-アミノメチル-4-(4-フルオロベンジル)モルホリン
英語名: 4-[(4-Fluorophenyl)methyl]-2-morpholinemethanamine
分子式: C12H17FN2O
分子量: 224.27

名称と別名

112914-13-32-Aminomethyl-4-(4-fluorobenzyl)morpholineRefChem:10622472-Aminomethy-4-(4-Fluorobenzyl)Morpholine(4-(4-fluorobenzyl)morpholin-2-yl)methanamine4-[(4-Fluorophenyl)Methyl]-2-Morpholinemethanamine2-(AMINOMETHYL)-4-(4-FLUOROBENZYL)MORPHOLINEMFCD06658145[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methanamine[4-(4-Fluorobenzyl)morpholin-2-yl]methylamine1-{4-[(4-Fluorophenyl)methyl]morpholin-2-yl}methanamine{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine

名称をさらに表示

2-アミノメチル-4-(4-フルオロベンジル)モルホリン2-Aminomethy-4-(4-fluorobenzvlmoroholine2-Aminoethy-4-(4-Fluorobenzyl)-morpholine4-[(4-Fluorophenyl)methyl]-2-morpholinemethamine2-Aminomethy-4-(4-fluorobenzyl)morpholine, >=98%2-Morpholinemethanamine,4-[(4-fluorophenyl)methyl]-[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methanamine

DS-0450[4-(4-Fluorobenzyl)-2-morpholinyl]methanamine{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methylamine2-Morpholinemethanamine, 4-[(4-fluorophenyl)methyl]-[4-[(4-fluorophenyl)metSCHEMBL1502307DTXSID00437216JHSPPBBJOLKJDH-UHFFFAOYSA-N

データベース識別子

CAS: 112914-13-3
PubChem CID: 10242735
DTXSID: DTXSID00437216
EC Number: 601-212-1
Nikkaji: J1.641.959A

物性

構造計算による物性

XLogP: 0.6
極性表面積: 38.5 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: 3
重原子数: 16
形式電荷: 0
複雑度: 207

物理化学的性質

沸点: 317.4 · 317.4±27.0 °C(Predicted)
比重(密度): 1.145 · 1.145±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 9.37 · 9.37±0.29(Predicted)
外見: Oil
色: Pale Yellow to Light Yellow
InChI: InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-12(7-14)9-15/h1-4,12H,5-9,14H2
InChIKey: JHSPPBBJOLKJDH-UHFFFAOYSA-N
SMILES: N1(CC2=CC=C(F)C=C2)CCOC(CN)C1