rac-(R*)-4-ヒドロキシ-α-[(メチルアミノ)メチル]ベンゼンメタノール
Synephrine
基本情報
- CAS
582-84-3- 標準SMILES
CNCC(O)c1ccc(O)cc1- InChIKey
YRCWQPVGYLYSOX-UHFFFAOYSA-N- 分子式
- C9H13NO2
- 平均分子量
- 167.2 g/mol
概要
Synephrine is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as an alpha-adrenergic agonist and a plant metabolite. It is a member of ethanolamines, a member of phenols and a phenethylamine alkaloid. It is a conjugate base of a synephrinium.
名称と識別子
- 優先名称
- Synephrine
- IUPAC
- 4-[1-hydroxy-2-(methylamino)ethyl]phenol
- 現地名
- rac-(R*)-4-ヒドロキシ-α-[(メチルアミノ)メチル]ベンゼンメタノール
- 英語名
- Synephrine
- 分子式
- C9H13NO2
- 分子量
- 167.21
名称と別名
SynephrineOxedrine94-07-5p-SynephrineParasympatolAnaleptinSimpalonSympatolSynthenateSympatholEthapheneDL-SYNEPHRINE
名称をさらに表示
(±)-シネフリン(±)-オキセドリンrac-(R*)-4-ヒドロキシ-α-[(メチルアミノ)メチル]ベンゼンメタノールSYNEPHERINESYNEPHRINE(P)SYNEPHRINE(SH)AKOS NCG1-0008AURORA KA-6561SYNEPHRINE USP/EP/BPDL-SYNEPHRINE, SYNTHETICDL -SYNEPHRINE CRYSTALLINE SYNTHETIC
4-[1-Hydroxy-2-(methylamino)ethyl]phenol4-(1-Hydroxy-2-(methylamino)ethyl)phenolAdvantra z1-(4-Hydroxyphenyl)-2-methylaminoethanolDTXSID0030588NSC-166285NSC-170956PEG5DP7434
データベース識別子
- CAS
582-84-3- ChEMBL
CHEMBL33720- ChEBI
CHEBI:29081- UNII
- PEG5DP7434
- EC Number
- 202-300-9
- Nikkaji
- J8.617G
物性
構造計算による物性
- XLogP
- -0.6
- 極性表面積
- 52.5 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 122
実験および物理化学的性質
LogP
-0.45
-0.45
Physical DescriptionSolid
Dissociation Constants9.6
Collision Cross Section
241.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0030588]
130.49 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
132 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
134.4 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
物理化学的性質
- 融点
- 187 °C · 187 °C (dec.)(lit.)
- 貯蔵温度
- 2 · 2-8°C
- CAS データベース
- 582 · 582-84-3(CAS DataBase Reference)
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
Warning
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationSynephrine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
ATC Code
C - Cardiovascular system
S - Sensory organs
QC - Cardiovascular system
QS - Sensory organs
QS - Sensory organs
MeSH Pharmacological Classification
Drugs that selectively bind to and activate alpha adrenergic receptors.
Drugs that mimic the effects of stimulating postganglionic adrenergic sympathetic nerves. Included here are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters.
Drugs used to cause constriction of the blood vessels.
Drugs designed to treat inflammation of the nasal passages, generally the result of an infection (more often than not the common cold) or an allergy related condition, e.g., hay fever. The inflammation involves swelling of the mucous membrane that lines the nasal passages and results in inordinate mucus production. The primary class of nasal decongestants are vasoconstrictor agents. (From PharmAssist, The Family Guide to Health and Medicine, 1993)
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…