4- (2- 아미노 에틸) -2- 메 톡시 페놀

3-Methoxytyramine

HCID 1669CAS 554-52-9
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기본 정보

표준 SMILES
COc1cc(CCN)ccc1O
InChIKey
DIVQKHQLANKJQO-UHFFFAOYSA-N
분자식
C9H13NO2
평균 분자량
167.2 g/mol
단동위원소 질량
167.09462866

개요

3-methoxytyramine is a monomethoxybenzene that is dopamine in which the hydroxy group at position 3 is replaced by a methoxy group. It is a metabolite of the neurotransmitter dopamine and considered a potential biomarker of pheochromocytomas and paragangliomas. It has a role as a biomarker, a human urinary metabolite and a human blood serum metabolite. It is a monomethoxybenzene, a member of phenols, a phenylethylamine and a primary amino compound. It is functionally related to a dopamine. It is a conjugate base of a 3-methoxytyraminium.

이름 및 식별자

우선 이름
3-Methoxytyramine
IUPAC
4-(2-aminoethyl)-2-methoxyphenol
현지명
4- (2- 아미노 에틸) -2- 메 톡시 페놀
영어명
4-(2-Amino-ethyl)-2-methoxy-phenol
분자식
C9H13NO2
분자량
167.21

이름 및 동의어

4-(2-Aminoethyl)-2-methoxyphenol554-52-93-Methoxytyramine4-(2-Amino-ethyl)-2-methoxy-phenol3-O-methyldopamineMethoxytyramine3-Methoxy-4-hydroxyphenethylaminePhenol, 4-(2-aminoethyl)-2-methoxy-JCH2767EDPHOMOVANILLINAMINEHOMOVANILLYLAMINEDTXSID40862189
이름 더 보기
4-(2-아미노에틸)-2-메톡시페놀3-MethyldopamineHomovanily amine3-MethoxydopamineDopamine impurity BDopamine EP Impurity B4-(2-Aminoeth-yl)guaiacol4-Hydroxy-3-methoxytyramine
4-hydroxy-3-methoxyphenylethylamine3-METHOXY-P-TYRAMINECHEBI:15822-(4-hydroxy-3-methoxyphenyl)ethylamine2-METHOXY-4-(2-AMINOETHYL)PHENOL4-HYDROXY-3-METHOXY-2-PHENETHYLAMINERefChem:503313DTXCID60200701

데이터베이스 식별자

CAS
554-52-9
PubChem CID
1669
DTXSID
DTXSID40862189
ChEMBL
CHEMBL1160785
ChEBI
CHEBI:1582
UNII
JCH2767EDP
EC Number
611-267-3
Nikkaji
J31.076J

물성

구조 계산 물성

XLogP
0.2
극성 표면적
55.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
12

실험 및 물리화학적 성질

LogP-0.08
Physical DescriptionSolid
Collision Cross Section · 2건

146.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

146.9 Ų [M+H]+

물리화학적 성질

녹는점
89 °C · 89 °C
끓는 점
304.5 · 304.5±27.0 °C(Predicted)
밀도
1.126 · 1.126±0.06 g/cm3(Predicted)
저장 조건
Refrigerator, under inert atmosphere
용해도
아세토니트릴(약간 용해됨, 가열), 메탄올(약간 용해됨, 가열), 물(약간 용해됨)
물리적 상태
고체

화학적 성질

Grey crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3.3% (1 of 30) of reports.

Warning

H319 (96.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 03-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19202
Hazard Classes and CategoriesEye Irrit. 2 (96.7%)

안전 데이터

HS 번호
29225090

화학 및 산업

약리 정보

Tissue LocationsBrain
Cellular LocationsCytoplasm
Metabolite PathwaysAlkaptonuria

상·하류 제품 정보

공급사50 곳

绍兴赜军生物医药科技有限公司0575-82126188 15395856318
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
湖北宥澄新材料科技有限公司17764017698 13163370568 · [email protected]

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