ホモベラトリルアミン
Homoveratrylamine
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基本情報
- CAS
120-20-7- 標準SMILES
COc1ccc(CCN)cc1OC- InChIKey
ANOUKFYBOAKOIR-UHFFFAOYSA-N- 分子式
- C10H15NO2
- 平均分子量
- 181.23 g/mol
- 単同位体質量
- 181.11027872
概要
3,4-dimethoxyphenylethylamine is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as an allergen and a plant metabolite. It is an alkaloid, an aromatic ether and a phenylethylamine. It derives from a hydride of a 2-phenylethylamine.
名称と識別子
- 優先名称
- Homoveratrylamine
- IUPAC
- 2-(3,4-dimethoxyphenyl)ethanamine
- 現地名
- ホモベラトリルアミン
- 英語名
- 3,4-Dimethoxyphenethylamine
- 分子式
- C10H15NO2
- 分子量
- 181.23
名称と別名
3,4-Dimethoxyphenethylamine120-20-7Homoveratrylamine3,4-Dimethoxyphenylethylamine2-(3,4-Dimethoxyphenyl)ethylamineBenzeneethanamine, 3,4-dimethoxy-DimethoxydopamineDimethylmescalineDMPEA3,4-DimethoxybenzeneethanamineDopamine dimethyl etherDIMPEA
名称をさらに表示
ホモベラトリルアミン3,4-ジメトキシベンゼンエタンアミン2-(3,4-ジメトキシフェニル)エタンアミン2-(3,4-ジメトキシフェニル)エチルアミンO,O'-ジメチルドーパミン1,2-ジメトキシ-4-(2-アミノエチル)ベンゼン3,4-ジメトキシフェネチルアミン2（3，4ジメトキシフェニル）エチルアミンO,O′-ジメチルドーパミン2-(3,4-ジメトキシフェニル)エタン-1-アミン3,4-ジメトキシベンゼン-1-エタンアミン2-(3,4-Dimethoxyphenyl)ethanamineDiMethoxyphenethylaMineDimethoxyphenylethylamineDopamine Hydrochloride EP Impurity CHVTAHomoveratrile Amine3,4-DIMETHOXY PHENYLETHYLAMINE
O,O-Dimethyldopamine3,4-Di-O-methyldopamine3,4-Dimethoxydopamine2-(3,4-Dimethoxyphenyl)Ethan-1-Amine3,4-Dimethoxyphenylethylamine(base)3,4-Dimethoxy-beta-phenylethylaminebeta-(3,4-Dimethyoxyphenyl)ethylamineNSC 16948
データベース識別子
- CAS
120-20-7- PubChem CID
- 8421
- DTXSID
DTXSID8059506- ChEMBL
CHEMBL26019- ChEBI
CHEBI:136995- UNII
- IQF9T435OP
- EC Number
- 204-376-9
- Nikkaji
- J28.381I
物性
構造計算による物性補完中
- XLogP
- 0.8
- 極性表面積
- 44.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 141
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Drugs
DEA NFLIS-Drug Category -> Phenethylamines (Amphetamines) (H)
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
LogP0.77
Solubility24.8 [ug/mL] (The mean of the results at pH 7.4)
Boiling Point163 - 165 °C
Vapor Pressure0.00261 [mmHg]
Physical Description
Colorless liquid with an amine-like odor; [Alfa Aesar MSDS]
Solid
物理化学的性質
- 融点
- 12 · 12-15 °C
- 沸点
- 188 °C15 · 188 °C15 mm Hg(lit.)
- 比重(密度)
- 1.074 g/mL · 1.074 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.348 · 0.348-0.348Pa at 25℃
- 屈折率
- 20 · n20/D 1.546(lit.)
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
H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 203 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzeneethanamine, 3,4-dimethoxy-
Status: Active Update: 26-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22467
2-(3,4-Dimethoxyphenyl) ethylamine: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; Toxic by inhalation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (99.5%)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
Toxicity DataLC50 (rat) > 5,500 mg/m3/4hr
安全データ
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SH2300000
化学と産業
用途と製造
General Manufacturing InformationBenzeneethanamine, 3,4-dimethoxy-: ACTIVE
応用分野
用途有機合成原料。
天然物の起源3,4-Dimethoxyphenethylamine is a natural product found in Pilosocereus leucocephalus, Vachellia rigidula, and Ototropis elegans with data available.
使用3,4-Dimethoxyphenethylamine is a methylated metabolite of Dopamine (D533780); a potent inhibitor of brain mitochondrial respiration used in Parkinson’s disease studies.
調製方法
純化方法Purify the amine by fractionation through an efficient column in an inert atmosphere as it is a relatively strong base. [Horner & Sturm Justus Liebigs Ann Chem 608 12819 1957, Jung et al. J Am Chem Soc 75 4664 1953.] The hydrochloride has m 152o, 154o, 156o (from EtOH, Me2CO or EtOH/Et2O), the picrate has m 165-167o(dec), and the 4-nitrobenzoyl derivative has m 147o [Buck J Am Chem Soc 55 2593 1933]. [Beilstein 13 H 800, 13 IV 2604.]
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