4-(2-메틸라미노-에틸)-페놀

N-Methyltyramine

HCID 9727

기본 정보

CAS: 370-98-9
표준 SMILES: CNCCc1ccc(O)cc1
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
분자식: C9H13NO
평균 분자량: 151.21 g/mol
단동위원소 질량: 151.09971404

개요

N-methyltyramine is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.

이름 및 식별자

우선 이름: N-Methyltyramine
IUPAC: 4-[2-(methylamino)ethyl]phenol
현지명: 4-(2-메틸라미노-에틸)-페놀
영어명: 4-(2-Methylamino-ethyl)-phenol
분자식: C9H13NO
분자량: 151.21

이름 및 동의어

N-Methyltyramine370-98-94-[2-(Methylamino)ethyl]phenol4-(2-(Methylamino)ethyl)phenolMethyl-4-tyramine4-Hydroxy-N-methylphenethylaminep-(2-Methylaminoethyl)phenolWIN 5582Phenol, 4-[2-(methylamino)ethyl]-Phenol, 4-(2-(methylamino)ethyl)-G3S4E2F7TANSC-113958

이름 더 보기

4-(2-메틸라미노-에틸)-페놀n-methyl-tyraminMETHYLTYRAMINE, N-N-Methyl-4-tyramineAdrenaline Impurity 119p-(2-methylaminoethyl)-phenohigh qualtiy N-MethyltyramineN-Methyltyramine hydrochloride

CHEBI:17458DTXSID60190496N-methyltyrosamineRefChem:163914DTXCID70112987206-731-3N-Methyl-p-tyramine4-(2-METHYLAMINO-ETHYL)-PHENOL

데이터베이스 식별자

CAS: 370-98-9
PubChem CID: 9727
DTXSID: DTXSID60190496
ChEMBL: CHEMBL5169925
ChEBI: CHEBI:17458
UNII: G3S4E2F7TA
EC Number: 206-731-3
Nikkaji: J50.151D

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 97.7

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Amino Acids and Derivatives

DrugsDEA NFLIS-Drug Category -> Phenethylamines

LogP1.455

Physical DescriptionSolid

물리화학적 성질

녹는점: 130 · 130~131℃
끓는 점: 270.9 · 270.9±15.0 °C(Predicted)
밀도: 1.035 · 1.035±0.06 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 9.86 · 9.86±0.15(Predicted)
물리적 상태: 고체
색상: 페일베이지부터 라이트베이지까지
InChI: InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(CCNC)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.