2-Azabicyclo(2.2.1)hept-5-en-3-one (HCID 548678)

概要

structure given in first source

名称と識別子

優先名称: 2-Azabicyclo(2.2.1)hept-5-en-3-one
IUPAC: 2-azabicyclo[2.2.1]hept-5-en-3-one
現地名: 2-アザビシクロ[2.2.1]ヘプタ-5-エン-3-オン
英語名: 2-Azabicyclo[2.2.1]hept-5-en-3-one
分子式: C6H7NO
分子量: 109.13

名称と別名

2-Azabicyclo[2.2.1]hept-5-en-3-oneDTXSID408685052-Azabicyclo(2.2.1)hept-5-en-3-oneRefChem:909642DTXCID80816606610-480-92-Abheo63838-48-249805-30-3Peramivir Impurity 26MFCD00213364(R,S)-2-Azabicyclo(2.2.1)hept-5-en-3-one

名称をさらに表示

2-アザビシクロ[2.2.1]ヘプタ-5-エン-3-オン3-アザビシクロ[2.2.1]ヘプタ-5-エン-2-オン3,6-メタノ-3,6-ジヒドロピリジン-2(1H)-オン2-アザビシクロ[2.2.1]ヘプト-5-エン-3-オン(±)-2-アザビシクロ〔2.2.1〕ヘプト-5-エン-3-オン4-アミノ-2-シクロペンテン-1-カルボン酸ラクタム(±)‐2‐アザビシクロ[2.2.1]ヘプト‐5‐エン‐3‐オン(±)-2-アザビシクロ[2.2.1]ヘプト-5-エン-3-オンRAC 2-アザビシクロ[2.2.1]ヘプタ-5-エン-3-オン3-アザビシクロ[2.2.1]ヘプタン-5-エン-2-オンvince lactamAzabicyclo2-AzabicycL2-Azabicyclo[21]hept-5-en-3-one2-Azabicyclo[2.2.1]hAzabicyclo[3.2.2]nonane(+/-)-2-Azabicyclo[2.2.1]hept-Azabicyclo[2,2,1]hept-5-en-3-one2-Azabicyclo(2,2,1,)hept-5-en-3-on

4-Amino-2-cyclopentene-1-carboxylic acid lactam(+/-)-2-Azabicyclo[2.2.1]hept-5-en-3-oneSB18484(-)-2-azabicyclo [2.2.1] hept-5-en-3onerac 2-Azabicyclo[2.2.1]hept-5-en-3-one(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one3-azabicyclo[2.2.1]hept-5-en-2-one3-Oxo-2-azabicyclo[2.2.1]hept-5-ene

データベース識別子

CAS: 49805-30-3、61865-48-3
PubChem CID: 548678
DTXSID: DTXSID40868505
EC Number: 421-830-3、610-480-9
Nikkaji: J277.618I

物性

構造計算による物性

XLogP: 0.1
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 54 · 54-58 °C(lit.)
沸点: 102 · 102-106 °C0.25 mm Hg(lit.)
比重(密度): 1.1143 · 1.1143 (rough estimate)
蒸気圧: 0.3 · 0.3-1.06Pa at 25-40℃
屈折率: 1.504 · 1.5040 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 15.48 · 15.48±0.20(Predicted)
外見: 結晶性粉末
色: オフホワイトからベージュ
水溶解度: 1000 g/L · >1000g/L (23℃)
BRN: 508342 · 508342
InChI: 1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
InChIKey: DDUFYKNOXPZZIW-UHFFFAOYSA-N
SMILES: O=C1N[C@H]2C[C@@H]1C=C2
LogP: -0.14 at · -0.14 at 20℃
表面張力: 69.9 mN/m · 69.9mN/m at 1g/L and 20℃
CAS データベース: 49805 · 49805-30-3(CAS DataBase Reference)

化学的性質

化学的特性solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory InformationStatus: Active Update: 08-12-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/13955

Hazard Classes and Categories · 4 件

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

安全データ

wgk: 1
hs_code: 29337900
risk_code: 36/37/38-43-22
化審法: (5)-6630
hazard_code: Xi,Xn
safety_code: 26-36-36/37
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Abacavir intermediate. 2-Azabicyclo[2.2.1]hept-5-en-3-one is used as an intermediate in the synthesis of carbocyclic sugar amines, carbanucleosides, and carbocyclic dinucleotide analogues.

一般的な説明2-Azabicyclo[2.2.1]hept-5-en-3-one is also referred as vince lactam. It is a versatile intermediate in the synthesis of carbocyclic nucleosides. 2-Azabicyclo[2.2.1]hept-5-en-3-one and its monohydrated complex was investigated in a supersonic jet by Fourier transform microwave spectroscopy.