그라민

Gramine

HCID 6890CAS 87-52-5
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기본 정보

표준 SMILES
CN(C)Cc1c[nH]c2ccccc12
InChIKey
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
분자식
C11H14N2
평균 분자량
174.24 g/mol
단동위원소 질량
174.11569845

개요

Gramine is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as an antiviral agent, an antibacterial agent, a serotonergic antagonist and a plant metabolite. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+).

이름 및 식별자

우선 이름
Gramine
IUPAC
1-(1H-indol-3-yl)-N,N-dimethylmethanamine
현지명
그라민
영어명
Gramine
분자식
C11H14N2
분자량
174.24

이름 및 동의어

Gramine87-52-53-(Dimethylaminomethyl)indoleDonaxineDonaxinGramin1-(1H-indol-3-yl)-N,N-dimethylmethanamine1H-Indole-3-methanamine, N,N-dimethyl-beta-DimethylaminomethylindoleN,N-Dimethyl-1H-indole-3-methanamine3-(N,N-Dimethylaminomethyl)indole(1H-indol-3-ylmethyl)dimethylamine
이름 더 보기
그라민DoranineNSC 16892GRAMINE(RG)Gramine >Gramine,>99%
3-[(Dimethylamino)methyl]indoleN,N-Dimethyl-1H-indole-3-methylamineFGQ8A78L14DTXSID3058955NSC-16892CHEBI:289483-((DIMETHYLAMINO)METHYL)INDOLE3-[Dimethylaminomethyl]indole

데이터베이스 식별자

CAS
87-52-5
PubChem CID
6890
DTXSID
DTXSID3058955
ChEMBL
CHEMBL254348
ChEBI
CHEBI:28948
UNII
FGQ8A78L14
EC Number
201-749-8
Nikkaji
J10.618F

물성

구조 계산 물성

XLogP
1.8
극성 표면적
19 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
13

실험 및 물리화학적 성질

Melting Point138 - 139 °C
Physical DescriptionSolid
Collision Cross Section · 2건

138.42 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

134.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
132 · 132-134 °C (lit.)
끓는 점
295.23 °C · 295.23°C (rough estimate)
밀도
1.0715 · 1.0715 (rough estimate)
굴절률
1.55 · 1.5500 (estimate)
인화점
167 °C · 167 °C
저장 조건
Refrigerator (+4°C)
화학적 성질 · 1건

3-(Dimethylaminomethyl)indole [87-52-5], gramine, C11H14N2, Mr 174.25, mp 138 – 139 ℃, forms colorless needles. The compound is soluble in ethanol, diethyl ether, and chloroform and insoluble in water. It can be synthesized from indole by the Mannich reaction with dimethyl-amine and formaldehyde. Gramine is used to synthesize D,L-tryptophan, the plant growth regulators indole-3-acetic acid and indole-3-butanoic acid as well as the intermediate tryptamine.

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (93.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 32 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1H-Indole-3-methanamine, N,N-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (93.8%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
NL7525000
HS 번호
29339900
risk_code
34
hazard_code
C

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing Information1H-Indole-3-methanamine, N,N-dimethyl-: ACTIVE
응용 분야 · 2건

용도Reactant for preparation of:Dopamine D2 receptor antagonistsAnti-malarial drugs5-indolyl-Mannich basesProliferation inhibitorsInhibitors of human mast cell chymasePreparation of DL-tryptophanPotential detoxification inhibitors of the crucifer phytoalexin brassinin3-vinylindolesSerotonin 5-HT6 receptor ligand templatesSelective protein kinase c delta (PKCδ) down regulators

일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

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