3-アミノ-1-アダマンタノール水和物

3-Amino-1-adamantanol

HCID 658645

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 702-82-9
標準SMILES: NC12CC3CC(C1)CC(O)(C3)C2
InChIKey: DWPIPTNBOVJYAD-UHFFFAOYSA-N
分子式: C10H17NO
平均分子量: 167.25 g/mol
単同位体質量: 167.13101417

名称と識別子

優先名称: 3-Amino-1-adamantanol
IUPAC: 3-aminoadamantan-1-ol
現地名: 3-アミノ-1-アダマンタノール水和物
英語名: 3-Amino-1-adamantanol
分子式: C10H17NO
分子量: 167.25

名称と別名

702-82-93-Amino-1-adamantanolDTXSID00349729RefChem:496782DTXCID003007993-aminoadamantan-1-ol3-amino-1-hydroxyadamantane1-amino-3-adamantanol3-amino-adamantanol1-Amino-3-hydroxyadamantaneMFCD01821204(5r,7s)-3-aminoadamantan-1-ol

名称をさらに表示

3-アミノ-1-アダマンタノール水和物3-アミノ-1-アダマンタノール1-アミノ-3-ヒドロキシアダマンタン1-アミノ-3-アダマンタノール3-アミノアダマンタン-1-オール4-aminoadamantan-1-ol3-Amino-1-admantanol3-Amino-1-AdamantanamineC1oH17NOAKOS BB-9784

1-aminoadamantane-3-ol3-hydroxyadamantane amineTricyclo[3.3.1.13,7]decan-1-ol, 3-amino-3-hydroxy-1-aminoadamantaneOprea1_650197AKOS0002838193-AMino-1-adaMantanol HydratePB47584

データベース識別子

CAS: 702-82-9
PubChem CID: 658645
DTXSID: DTXSID00349729
ChEMBL: CHEMBL1624488
UNII: T4RV3CEQ35
EC Number: 615-098-6

物性

構造計算による物性

XLogP: 0.5
極性表面積: 46.3 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: 212

物理化学的性質

融点: 265 °C · 265 °C (dec.)(lit.)
沸点: 266.8 · 266.8±23.0 °C(Predicted)
比重(密度): 1.252 · 1.252±0.06 g/cm3(Predicted)
闪点: 230 °F · 230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 15.07 · 15.07±0.40(Predicted)
色: 白から黄色
水溶解度: 有機溶剤に可溶、水に不溶。
InChI: InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2
InChIKey: DWPIPTNBOVJYAD-UHFFFAOYSA-N
SMILES: C12(O)CC3CC(CC(N)(C3)C1)C2
CAS データベース: 702 · 702-82-9(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25184

Hazard Classes and CategoriesAcute Tox. 4 (10%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

法規制情報

Regulatory InformationStatus: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25184

安全データ

wgk: 3
hs_code: 29221990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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 · 3 件

用途有機合成原料。

説明3-Amino-1-adamantanol is an important adamantane drug intermediate mainly used in the synthesis of inhibitors with antihyperglycaemic properties for the preparation of Vildagliptin, a dipeptidyl peptidase 4 (DPP-4) inhibitor used in the treatment of type 2 diabetes.

使用As reagent, 3-Amino-1-hydroxyadamantane can be used in the preparation of Vildagliptin.