1-メチル-1H-イミダゾール-4-エタンアミン

1-Methylhistamine

HCID 3614CAS 501-75-7

基本情報

標準SMILES: Cn1cnc(CCN)c1
InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-N
分子式: C6H11N3
平均分子量: 125.17 g/mol
単同位体質量: 125.09529735

概要

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.

名称と識別子

優先名称: 1-Methylhistamine
IUPAC: 2-(1-methylimidazol-4-yl)ethanamine
現地名: 1-メチル-1H-イミダゾール-4-エタンアミン
英語名: 2-(1-methylimidazol-4-yl)ethanamine
分子式: C6H11N3
分子量: 125.17

名称と別名

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

名称をさらに表示

tele-メチルヒスタミン1-メチル-4-(2-アミノエチル)-1H-イミダゾール4-(2-アミノエチル)-1-メチル-1H-イミダゾールNτ-メチルヒスタミン1-メチルヒスタミンN1-メチルヒスタミン1-メチル-1H-イミダゾール-4-エタンアミン2-(1-メチル-1H-イミダゾール-4-イル)エタン-1-アミンNtau-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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.6
極性表面積: 43.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 84.4

実験および物理化学的性質

Physical DescriptionSolid

Collision Cross Section · 3 件

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]+

物理化学的性質

沸点: 296.7 · 296.7±15.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: Soluble in DMSO
酸解離定数(Pka): 9.27 · 9.27±0.10(Predicted)
外見: Liquid
色: Light yellow to yellow

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H314

化学と産業

薬理情報

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