호모버라트릴아민
Homoveratrylamine
기본 정보
- CAS
120-20-7- 표준 SMILES
COc1ccc(CCN)cc1OC- InChIKey
ANOUKFYBOAKOIR-UHFFFAOYSA-N- 분자식
- C10H15NO2
- 평균 분자량
- 181.23 g/mol
- 단동위원소 질량
- 181.11027872
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-DimethoxyphenethylamineHomoveratrylamine120-20-73,4-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 Ų
- 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
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]
Physical Description
Colorless liquid with an amine-like odor; [Alfa Aesar MSDS]
Solid
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.)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
Chemical: Benzeneethanamine, 3,4-dimethoxy-
REACH registered substance: 3,4-dimethoxyphenethylamine (EC: 204-376-9)
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
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.
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