2-(1-메틸이미다졸-4-일)에탄아민

1-Methylhistamine

HCID 3614CAS 501-75-7

기본 정보

표준 SMILES: Cn1cnc(CCN)c1
InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-N
분자식: C6H11N3
평균 분자량: 125.17 g/mol
단동위원소 질량: 125.09529735

개요

N(tele)-methylhistamine is a primary amino compound that is the N-methyl derivative of histamine. It has a role as a mouse metabolite and a human metabolite. It is a member of imidazoles and a primary amino compound. It is functionally related to a histamine. It is a conjugate base of a N(tele)-methylhistaminium.

이름 및 식별자

우선 이름: 1-Methylhistamine
IUPAC: 2-(1-methylimidazol-4-yl)ethanamine
현지명: 2-(1-메틸이미다졸-4-일)에탄아민
영어명: 2-(1-methylimidazol-4-yl)ethanamine
분자식: C6H11N3
분자량: 125.17

이름 및 동의어

1-Methylhistamine501-75-7Tele-methylhistamineN1-Methylhistamine2-(1-methylimidazol-4-yl)ethanamine1-Methyl-1H-imidazole-4-ethanamine1H-Imidazole-4-ethanamine, 1-methyl-KCB81T4EOFDTXSID30198207NSC-667361,4-methylhistamineN-tele methylhistamine

이름 더 보기

2-(1-메틸이미다졸-4-일)에탄아민Ntau-methylhistamineN(T)-methylhistamineN(tele)-methylhistamine1-methyl-4-(2-aminoethyl)imidazole1H-Imidazole-4-ethanamine,1-methyl2-(1-MethyliMidazole-4-yl)ethanaMine

RefChem:891309DTXCID20120698DTXCID501401624-(2-Methylaminoethyl)imidazoleDTXSID00217671Imidazole, 4-(2-(methylamino)ethyl)-N-MethylhistamineY7QR253130

데이터베이스 식별자

CAS: 501-75-7
PubChem CID: 3614
DTXSID: DTXSID30198207
ChEMBL: CHEMBL507
ChEBI: CHEBI:29009
UNII: KCB81T4EOF
EC Number: 838-453-9
Nikkaji: J86.801I

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 43.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 84.4

실험 및 물리화학적 성질

Physical DescriptionSolid

Collision Cross Section · 3건

121.3 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

122.56 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]

121.8 Å² [M+H]+

물리화학적 성질

끓는 점: 296.7 · 296.7±15.0 °C(Predicted)
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: DMSO에 용해됨
산도 계수 (pKa): 9.27 · 9.27±0.10(Predicted)
물리적 상태: Liquid
색상: Light yellow to yellow

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P333+P317, P342+P316, P362+P364, P363, P403, 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.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

신호 어: Danger
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H314

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Tissue LocationsBone Marrow

Cellular LocationsCytoplasm

Metabolite PathwaysHistidine metabolism