アダマンタン-1,3-ジアミン

Adamantane-1,3-diamine

HCID 213512CAS 10303-95-4

部分構造検索類似構造を探す

基本情報

標準SMILES: NC12CC3CC(C1)CC(N)(C3)C2
InChIKey: FOLJMFFBEKONJP-UHFFFAOYSA-N
分子式: C10H18N2
平均分子量: 166.26 g/mol
単同位体質量: 166.14699858

名称と識別子

優先名称: Adamantane-1,3-diamine
IUPAC: adamantane-1,3-diamine
現地名: アダマンタン-1,3-ジアミン
英語名: 1,3-Adamantanediamine
分子式: C10H18N2
分子量: 166.26

名称と別名

Adamantane-1,3-diamine1,3-DiaminoadamantaneTricyclo[3.3.1.13,7]decane-1,3-diamineDTXSID90276893Tricyclo(3.3.1.13,7)decane-1,3-diamineRefChem:109633DTXCID90202091835-523-0FOLJMFFBEKONJP-UHFFFAOYSA-N10303-95-41,3-AdamantanediamineMFCD01831403

名称をさらに表示

アダマンタン-1,3-ジアミン13AD1, 3-Amantadane Diamine4. 1,3-diaminoadamantaneAdamantan-1,3-diyldiaminAdamantane-1,3-diamine,≥98%10303-95-4 1,3-Adamantanediamine1,3-Adamantanediaminewith2HClsaltBenzeneethanol,5-amino-β,β-dimethyl-

SCHEMBL510762SCHEMBL12130587AKOS006280188BS-43833EN300-297432T70028tricyclo[3.3.1.1~3,7~]decane-1,3-diamineSR-01000400481

データベース識別子

CAS: 10303-95-4
PubChem CID: 213512
DTXSID: DTXSID90276893
EC Number: 835-523-0
Nikkaji: J511.428D

物性

構造計算による物性

XLogP: 0.3
極性表面積: 52 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 190

物理化学的性質

沸点: 249 °C · 249 °C
比重(密度): 1.153 · 1.153
闪点: 122 °C · 122 °C
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 10.73 · 10.73±0.40(Predicted)
外見: powder to crystal
色: White to Almost white
InChI: InChI=1S/C10H18N2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6,11-12H2
InChIKey: FOLJMFFBEKONJP-UHFFFAOYSA-N
SMILES: C12(N)CC3CC(CC(N)(C3)C1)C2
CAS データベース: 10303 · 10303-95-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, 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 Corr. 1B (100%)

安全データ

hs_code: 2921.30.5000

化学と産業

調製方法 · 2 件

製造方法1,3-Adamantanediamine synthesis: 1,3-Adamantane dicarboxylic acid (12 g) was mixed with 50 mL of SOCl2 and the mixture was refluxed for 3 h. Excessive SOCl2 was evaporated and 1,3-adamantane dicarbonyl dichloride was obtained as white solid, dissolved in dried benzene and added to cold ammonia solution slowly, during which a white precipitate was formed gradually filtered and then washed the precipitate several times with water to give 1,3-disaminoacyladamantane as white solid, recrystallized from ethanol. White solid, yield 10.58 g (89 %).

純化方法Purify it by zone refining. The dibenzoyl derivative has m 248o, and the dihydrochloride salt has m 310o (360o) after recrystallisation from aqueous EtOH or EtOH/Et2O. [Prelog & Seiwerth Chem Ber 74 1769 1941, Stetter & Wulff Chem Ber 93 1366 1960.]