基本情報
- CAS
107786-36-7- 標準SMILES
COC(=O)c1ccc(Cc2c[nH]c3ccc([N+](=O)[O-])cc23)c(OC)c1- InChIKey
UZKUCUPQOOZWJC-UHFFFAOYSA-N- 分子式
- C18H16N2O5
- 平均分子量
- 340.3 g/mol
- 単同位体質量
- 340.10592161
名称と識別子
- 優先名称
- 3-(2-Methoxy-4-methoxycarboxybenzyl)-5-nitroindole
- IUPAC
- methyl 3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzoate
名称と別名
107786-36-73-(2-methoxy-4-methoxycarboxybenzyl)-5-nitroindoleEC 428-910-7Methyl 3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzoateMethyl 3-methoxy-4-((5-nitro-1H-indol-3-yl)methyl)benzoateRefChem:491114428-910-7methyl 3-methoxy-4-[(5-nitroindol-3-yl)methyl]benzoateSCHEMBL3676424DTXSID6011912944-[5-nitro-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid methylesterDB-351969
名称をさらに表示
methyl 3-methoxy-4-(5-nitroindol-3-ylmethyl)benzoatemethyl 3-methoxy-4-(5 -nitroindol-3-ylmethyl)benzoate3-Methoxy-4-(5-nitro-1H-indol-3-ylmethyl)-benzoic acid methyl ester
データベース識別子
- CAS
107786-36-7- PubChem CID
- 11473263
- DTXSID
DTXSID601191294- EC Number
- 428-910-7
- Nikkaji
- J1.906.148E
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 97.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 5
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 494
安全と法規制
GHS分類
GHS Classification
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory InformationStatus: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4223
Hazard Classes and Categories
Hazardous to the aquatic environment (chronic) - category 4
Aquatic Chronic 4
関連反応
49 件
化合物ノート
読み込み中…