Homoveratrylamine (HCID 8421)

개요

3,4-dimethoxyphenylethylamine is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as an allergen and a plant metabolite. It is an alkaloid, an aromatic ether and a phenylethylamine. It derives from a hydride of a 2-phenylethylamine.

이름 및 식별자

우선 이름: Homoveratrylamine
IUPAC: 2-(3,4-dimethoxyphenyl)ethanamine
현지명: 호모버라트릴아민
영어명: 3,4-Dimethoxyphenethylamine
분자식: C10H15NO2
분자량: 181.23

이름 및 동의어

3,4-Dimethoxyphenethylamine120-20-7Homoveratrylamine3,4-Dimethoxyphenylethylamine2-(3,4-Dimethoxyphenyl)ethylamineBenzeneethanamine, 3,4-dimethoxy-DimethoxydopamineDimethylmescalineDMPEA3,4-DimethoxybenzeneethanamineDopamine dimethyl etherDIMPEA

이름 더 보기

3,4-다이메톡시펜에틸아민호모버라트릴아민3,4-디메톡시펜에틸아민2-(3,4-Dimethoxyphenyl)ethanamineDiMethoxyphenethylaMineDimethoxyphenylethylamineDopamine Hydrochloride EP Impurity CHVTAHomoveratrile Amine3,4-DIMETHOXY PHENYLETHYLAMINE

O,O-Dimethyldopamine3,4-Di-O-methyldopamine3,4-Dimethoxydopamine2-(3,4-Dimethoxyphenyl)Ethan-1-Amine3,4-Dimethoxyphenylethylamine(base)3,4-Dimethoxy-beta-phenylethylaminebeta-(3,4-Dimethyoxyphenyl)ethylamineNSC 16948

데이터베이스 식별자

CAS: 120-20-7
PubChem CID: 8421
DTXSID: DTXSID8059506
ChEMBL: CHEMBL26019
ChEBI: CHEBI:136995
UNII: IQF9T435OP
EC Number: 204-376-9
Nikkaji: J28.381I

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Drugs · 2건

DEA NFLIS-Drug Category -> Phenethylamines (Amphetamines) (H)

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

LogP0.77

Solubility24.8 [ug/mL] (The mean of the results at pH 7.4)

Boiling Point163 - 165 °C

Vapor Pressure0.00261 [mmHg]

물리화학적 성질

녹는점: 12 · 12-15 °C
끓는 점: 188 °C15 · 188 °C15 mm Hg(lit.)
밀도: 1.074 g/mL · 1.074 g/mL at 25 °C(lit.)
증기압: 0.348 · 0.348-0.348Pa at 25℃
굴절률: 20 · n20/D 1.546(lit.)
인화점: 230 °F · >230 °F
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 9.74 · 9.74±0.10(Predicted)
물리적 상태: 점성 액체
Specific Gravity: 1.1 · 1.10
색상: 투명하고 연한 노란색에서 주황색 또는 약간 갈색을 띤다.
수소이온지수(pH): 11.4 · 11.4 (100g/l, H2O, 20℃)
폭발한계: 0.1 · 0.1-1.7%(V)
수용성: 녹는
InChI: 1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
InChIKey: ANOUKFYBOAKOIR-UHFFFAOYSA-N
SMILES: COc1ccc(CCN)cc1OC
LogP: 0.77 · 0.77
NIST: 3 · Benzeneethanamine, 3,4-dimethoxy-(120-20-7)
EPA: 3 · Benzeneethanamine, 3,4-dimethoxy- (120-20-7)

화학적 성질

3,4-Dimethoxyphenethylamine is clear yellowish oil

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 203 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzeneethanamine, 3,4-dimethoxy-

Status: Active Update: 26-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22467

2-(3,4-Dimethoxyphenyl) ethylamine: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; Toxic by inhalation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (99.5%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

Toxicity DataLC50 (rat) > 5,500 mg/m3/4hr

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SH2300000
ridadr: UN 2735
독성: mouse,LD50,intraperitoneal,181mg/kg (181mg/kg),Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 1117, 1977.
HS 번호: 29222900
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-37/39
포장분류: III
위험 등급: 8
기존화학 물질: KE-11037
F 고인화성물질: 10
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1B
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneethanamine, 3,4-dimethoxy-: ACTIVE

응용 분야

출처3,4-Dimethoxyphenethylamine is a natural product found in Pilosocereus leucocephalus, Vachellia rigidula, and Ototropis elegans with data available.

용도3,4-Dimethoxyphenethylamine is a methylated metabolite of Dopamine (D533780); a potent inhibitor of brain mitochondrial respiration used in Parkinson’s disease studies.

상·하류 제품 정보

상류 원료

3,4-디메톡시페닐아세토니트릴

하류 제품

Dobutamine Verapamil 페놀도팜 도펙사민 데스메틸-5'-메톡시라우다노신 테트라히드로파파베린염산염 (R)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline Tetrabenazine 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride [2-(3,4-Dimethoxy-phenyl)-ethyl]-(5-methyl-furan-2-ylmethyl)-amine N-(3,4-디메톡시페네틸)아세트아미드 1-(3,4-디메톡시페네틸)-5-OXO-3-피롤리딘카르복실산

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [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]

추가 설명

정의ChEBI: An aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family.

연결된 노트

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호모버라트릴아민

기본 정보

개요