Synephrine

HCID 7172CAS 94-07-5

基本情報

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
単同位体質量: 167.09462866

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

名称と別名

SynephrineOxedrine94-07-5p-SynephrineParasympatolAnaleptinSimpalonSympatolSynthenateSympatholEthapheneDL-SYNEPHRINE

名称をさらに表示

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: 94-07-5
PubChem CID: 7172
DTXSID: DTXSID0030588
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 Å²
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 · 2 件

-0.45

Physical DescriptionSolid

Dissociation Constants9.6

Collision Cross Section · 4 件

241.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0030588]

130.49 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

132 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

134.4 Å² [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

安全と法規制

GHS分類

GHS Classification · 4 件

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%)

化学と産業

薬理情報

ATC Code · 5 件

C - Cardiovascular system

S - Sensory organs

QC - Cardiovascular system

QS - Sensory organs

MeSH Pharmacological Classification · 4 件

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)