基本情報
- CAS
31161-17-8- 標準SMILES
CCC1=[N+](C)C(C)CC1(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]- InChIKey
FICCBMGBBWWZRF-UHFFFAOYSA-M- 分子式
- C20H24ClNO4
- 平均分子量
- 377.9 g/mol
- 単同位体質量
- 377.1393859
名称と識別子
- 優先名称
- 5-Ethyl-1,2-dimethyl-4,4-diphenyl-2,3-dihydropyrrol-1-ium;perchlorate
- IUPAC
- 5-ethyl-1,2-dimethyl-4,4-diphenyl-2,3-dihydropyrrol-1-ium perchlorate
- 英語名
- Methadone metabolite
- 分子式
- C20H24ClNO4
- 分子量
- 377.87
名称と別名
5-ethyl-1,2-dimethyl-4,4-diphenyl-2,3-dihydropyrrol-1-ium;perchlorateRefChem:535450853-152-231161-17-8EDDP (perchlorate) (CRM)EDDP (perchlorate)d,l-EDDP.perchlorateEDDP Perchlorate; 2-Ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium Perchlorate; 5-Ethyl-3,4-dihydro-1,2-dimethyl-4,4-diphenyl-2H-pyrrolium perchlorate (1:1)EDDP PERCHLORATEMethadone metaboliteSCHEMBL4902337SCHEMBL30603430
名称をさらに表示
EDDP Perchlorate (1:1)EDDP perchlorate solutionEDDP Perchlorate (2-Ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium Perchlorate)EDDP Perchlorate (2-Ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium Perchlorate) 1.0 mg/ml in Methanol (as Pyrrolinium)EDDP Perchlorate (2-Ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium Perchlorate) 0.1 mg/ml in Methanol (as Pyrrolinium)
DTXSID80880948GBA16117MSK11411HY-135161CS-0109662d,l-EDDP.perchlorate, 1mg/ml in Methanol (as free base)5-Ethyl-3,4-dihydro-1,2-dimethyl-4,4-diphenyl-2H-pyrrolium perchlorate2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine perchlorate(cis/trans mixture)
データベース識別子
- CAS
31161-17-8- PubChem CID
- 10110163
- DTXSID
DTXSID80880948- EC Number
- 853-152-2
物性
構造計算による物性
- 極性表面積
- 77.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 460
物理化学的性質
- 闪点
- 9 ℃ · 9℃
- 貯蔵温度
- -20 °C · -20°C
- 外見
- solid
- 主な用途
- 法医学と毒物学
- InChI
- 1S/C20H24N.ClHO4/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18;2-1(3,4)5/h5-14,16H,4,15H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
- InChIKey
- FICCBMGBBWWZRF-UHFFFAOYSA-M
- SMILES
- C[N+]1=C(CC)C(C2=CC=CC=C2)(C3=CC=CC=C3)CC1C.O=Cl(=O)([O-])=O
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P301+P316, P304+P340, P319, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)
安全データ
- wgk
- 2
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 7-16-36/37-45
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- ストレージクラス
- 3 - Flammable liquids
化学と産業
応用分野
一般的な説明A Certified Reference Material of the major urinary metabolite of methadone. Methadone, sold under various trade names such as Symoron, Amidone or Methadose, is a synthetic opioid used medically as an analgesic and as a maintenance anti-addictive for use in patients with opioid dependency. Suitable uses for this reference standard include as starting material in preparation of calibrators and controls for LC/MS or GC/MS methods in methadone testing for applications in clinical toxicology or forensic analysis.
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