(3AR,6AS)-2-メチルオクタヒドロピロロ[3,4-C]ピロール DIHYDROCHLORIDE

2-Methyloctahydropyrrolo(3,4-c)pyrrole

HCID 12958533

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 86732-28-7
標準SMILES: CN1CC2CNCC2C1
InChIKey: YQURLNGUWNDBIR-UHFFFAOYSA-N
分子式: C7H14N2
平均分子量: 126.2 g/mol
単同位体質量: 126.11569846

名称と識別子

優先名称: 2-Methyloctahydropyrrolo(3,4-c)pyrrole
IUPAC: 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
現地名: (3AR*,6AS*)-2-メチルオクタヒドロピロロ[3,4-C]ピロール DIHYDROCHLORIDE
英語名: Octahydro-2-methylpyrrolo[3,4-c]pyrrole
分子式: C7H14N2
分子量: 126.2

名称と別名

2-methyloctahydropyrrolo[3,4-c]pyrroleDTXSID805140192-Methyloctahydropyrrolo(3,4-c)pyrroleRefChem:1063839DTXCID6046482686732-28-72-Methyl-octahydro-pyrrolo[3,4-c]pyrrole2-methyl-octahydropyrrolo[3,4-c]pyrroleMFCD096081132-methylhexahydropyrrolo[3,4-c]pyrrole5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrolepyrrolo[3,4-c]pyrrole, octahydro-2-methyl-, dihydrochloride

名称をさらに表示

(3AR*,6AS*)-2-メチルオクタヒドロピロロ[3,4-C]ピロール DIHYDROCHLORIDE2-メチルオクタヒドロピロロ[3,4-C]ピロール DIHYDROCHLORIDERAC-(3AR,6AS)-2-メチルオクタヒドロピロロ[3,4-C]ピロール DIHYDROCHLORIDEoctahydropyrrolo[3,4-c]pyrroleMFCD115063025-Methyloctahydropyrrolo[3,4-c]pyrrolecis-2-Methylhexahydropyrrolo[3,4-c]pyrrole(3aR*,6aS*)-2-methyloctahydropyrrolo[3,4-c]pyrrole(SALTDATA: 2HCl)rac-(3aR,6aS)-2-Methyloctahydropyrrolo[3,4-c]pyrrole dihydrochloride (SALTDATA: 2HCl)

Pyrrolo[3,4-c]pyrrole, octahydro-2-methyl-octahydro-2-methylpyrrolo[3,4-c]pyrroleSCHEMBL477178SCHEMBL477186SCHEMBL16197152SCHEMBL18788068SCHEMBL21807145YQURLNGUWNDBIR-UHFFFAOYSA-N

データベース識別子

CAS: 86732-28-7
PubChem CID: 12958533
DTXSID: DTXSID80514019
EC Number: 156-029-5

物性

構造計算による物性

XLogP: -0.1
極性表面積: 15.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 101

物理化学的性質

沸点: 182 ℃ · 182℃
比重(密度): 0.97 · 0.970
闪点: 73 ℃ · 73℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 10.9 · 10.90±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, 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 CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933998090
risk_code: 41
hazard_code: Xi
safety_code: 26-39

化学と産業

応用分野 · 1 件

使用2-Methyloctahydropyrrolo[3,4-c]pyrrole is used as a reagent in the synthesis of novel aryl substituted urea derivatives which can exhibit antimicrobial activity against pathogenic bacteria and fungi. 2-Methyloctahydropyrrolo[3,4-c]pyrrole is also used in the preparation of 3-hydroxyquinazoline-2,4-dione antibacterial agents.