Synephrine

HCID 7172CAS 94-07-5

기본 정보

표준 SMILES: CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
분자식: C9H13NO2
평균 분자량: 167.2 g/mol
단동위원소 질량: 167.09462866

개요

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.

이름 및 식별자

우선 이름: Synephrine
IUPAC: 4-[1-hydroxy-2-(methylamino)ethyl]phenol

이름 및 동의어

SynephrineOxedrine94-07-5p-SynephrineParasympatolAnaleptinSimpalonSympatolSynthenateSympatholEthapheneDL-SYNEPHRINE

이름 더 보기

4-[1-Hydroxy-2-(methylamino)ethyl]phenol4-(1-Hydroxy-2-(methylamino)ethyl)phenolAdvantra z1-(4-Hydroxyphenyl)-2-methylaminoethanolDTXSID0030588NSC-166285NSC-170956PEG5DP7434

데이터베이스 식별자

CAS: 94-07-5
PubChem CID: 7172
DTXSID: DTXSID0030588
ChEMBL: CHEMBL33720
ChEBI: CHEBI:29081
UNII: PEG5DP7434
EC Number: 202-300-9
Nikkaji: J8.617G

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 52.5 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 122

실험 및 물리화학적 성질

LogP · 2건

-0.45

Physical DescriptionSolid

Dissociation Constants9.6

Collision Cross Section · 4건

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)]

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

화학 및 산업

약리 정보

ATC Code · 5건

C - Cardiovascular system

S - Sensory organs

QC - Cardiovascular system

QS - Sensory organs

MeSH Pharmacological Classification · 4건

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)