3-메톡시펜에틸아민

3-Methoxyphenethylamine

HCID 74866CAS 2039-67-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cccc(CCN)c1
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
분자식: C9H13NO
평균 분자량: 151.21 g/mol
단동위원소 질량: 151.09971404

이름 및 식별자

우선 이름: 3-Methoxyphenethylamine
IUPAC: 2-(3-methoxyphenyl)ethanamine
현지명: 3-메톡시펜에틸아민
영어명: 3-Methoxyphenethylamine
분자식: C9H13NO
분자량: 151.21

이름 및 동의어

3-Methoxyphenethylamine2039-67-03-Methoxyphenylethylamine7WX5W6GM6FNSC-124706DTXSID10174327O-methyl-3-tyramineRefChem:503279DTXCID9096818218-017-92-(3-Methoxyphenyl)ethanamineBenzeneethanamine, 3-methoxy-

이름 더 보기

3-메톡시펜에틸아민2-(3-methoxyphenyl)-1-ethanamine3-MethoxyphenethyLRARECHEM AL BW 00543-Methoxyphenethylam3-Methoxyphenethyl aeXylose Impurity 13-13C

2-(3-Methoxyphenyl)ethylaminem-Methoxyphenethylamine2-(3-methoxyphenyl)ethan-1-amine2-(3-Methoxy-phenyl)-ethylaminem-MethoxyphenylethylaminePhenethylamine, m-methoxy-3-Methoxy-4-hydroxyphenylethylamineMFCD00008187

데이터베이스 식별자

CAS: 2039-67-0
PubChem CID: 74866
DTXSID: DTXSID10174327
ChEMBL: CHEMBL316698
UNII: 7WX5W6GM6F
EC Number: 218-017-9
Nikkaji: J50.060G

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 35.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 106

물리화학적 성질

끓는 점: 118 · 118-119 °C/6 mmHg (lit.)
밀도: 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.538(lit.)
인화점: 230 °F · >230 °F
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): 9.96 · 9.96±0.10(Predicted)
Specific Gravity: 1.04 · 1.04
색상: 노란색
수용성: 불용성
BRN: 775202 · 775202
InChI: InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
SMILES: C1(CCN)=CC=CC(OC)=C1
NIST: 3 · 3-Methoxyphenethylamine(2039-67-0)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (97.8%)

안전 데이터

wgk: 3
rtecs: SH7835000
ridadr: UN 2735 8/PG 3
독성: mouse,LDLo,intraperitoneal,230mg/kg (230mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATIONBEHAVIORAL: EXCITEMENT,Journal of Physiology. Vol. 76, Pg. 224, 1932.
HS 번호: 29222990
risk_code: 34
hazard_code: C,Xi
safety_code: 26-36/37/39-45-27
포장분류: Ⅲ
위험 등급: IRRITANT
F 고인화성물질: 34
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도3-Methoxyphenethylamine was used in the perfluorooctanesulfonic acid catalyzed Pictet-Spengler reaction. It was also used in the synthesis of 1,3-oxazepines via palladium-catalyzed intramolecular coupling.

일반 설명The spectral binding affinity for 3-methoxyphenethylamine was studied to examine the determinants of P450 2D6 catalysis.