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N-[(5-クロロ-2-チエニル)メチル]-N',N'-ジメチル-N-(2-ピリジニル)-1,2-エタンジアミン

N1-((5-Chloro-2-thienyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine

HCID 8993
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
148-65-2
標準SMILES
CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
InChIKey
XAEXSWVTEJHRMH-UHFFFAOYSA-N
分子式
C14H18ClN3S
平均分子量
295.8 g/mol
単同位体質量
295.0909965

概要

Chlorothen is a colorless liquid. (NTP, 1992)

名称と識別子

優先名称
N1-((5-Chloro-2-thienyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine
IUPAC
N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
現地名
N-[(5-クロロ-2-チエニル)メチル]-N',N'-ジメチル-N-(2-ピリジニル)-1,2-エタンジアミン
英語名
Chloropyrilene
分子式
C14H18ClN3S
分子量
295.83

名称と別名

CHLOROTHENHistachlorylenePyrithenTagathenChloromethapyrileneChlorthenylpyramineChlorothenylpyramine148-65-2NCI-C605592-((5-Chloro-2-thenyl)(2-dimethylaminoethyl)amino)pyridineY6068K376I2-Thenylamine, 5-chloro-N-(2-(dimethylamino)ethyl)-N-2-pyridyl-
名称をさらに表示
クロロテニルピラミンN-[(5-クロロ-2-チエニル)メチル]-N-(2-ピリジル)-N',N'-ジメチル-1,2-エタンジアミンクロロセンN-(5-クロロ-2-テニル)-N',N'-ジメチル-N-(2-ピリジル)エチレンジアミンクロロテンピリテンN-[(5-クロロ-2-チエニル)メチル]-N',N'-ジメチル-N-(2-ピリジニル)-1,2-エタンジアミンタガテンクロロピリレンN-[(5-クロロ-2-チエニル)メチル]-N-(2-ピリジル)-N′,N′-ジメチル-1,2-エタンジアミンN-(5-クロロ-2-テニル)-N′,N′-ジメチル-N-(2-ピリジル)エチレンジアミンN-[(5-クロロチオフェン-2-イル)メチル]-N-[2-(ジメチルアミノ)エチル]ピリジン-2-アミンN-[(5-クロロ-2-チエニル)メチル]-N′,N′-ジメチル-N-(2-ピリジニル)-1,2-エタンジアミンCcris 4768NCI-C-60559Brn 0261143

物性

構造計算による物性

XLogP
3.5
極性表面積
47.6 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
6
重原子数
19
形式電荷
0
複雑度
265

実験および物理化学的性質

pHStrong base
Color/FormLiquid
Solubility · 2 件

Slightly soluble (NTP, 1992)

Crystals; on heating above mp gradually solidifies & remelts @ 125-140 °C with decomp; mp 112-116 °C; max absorption: 240 nm (e= 390-410, 1%, 1 cm); pH of 1% aq soln 3.9 to 4.1. 1 g dissolves in 35 ml water; practically insol in ether, chloroform, benzene; 1 g dissolves in about 65 ml alcohol /Citrate/

Boiling Point · 2 件

311 to 313 °F at 1 mmHg (NTP, 1992)

155-156 °C @ 1.0 mm Hg

DecompositionWhen heated to decomposition it emits very toxic fumes of /hydrogen chloride/, nitroxides, and sulfoxides.
Melting Point · 1 件

White crystaline powder; practically odorless. MP: 112-116 °C. On further heating solidifies and remelts: 125-140 °C decomposes. Slightly soluble in alcohol and water; practically insoluble in chloroform, ether, and benzene. One percent solution is clear and colorless; pH (1% solution) 3.9-4.1. /Citrate/

Refractive Index · 2 件

INDEX OF REFRACTION: 1.583 (ALPHA), 1.603 (BETA), 1.645 (GAMMA) /CITRATE/

INDEX OF REFRACTION: 1.553 (ALPHA), 1.625 (BETA), GREATER THAN 1.734 (GAMMA) /HYDROCHLORIDE/

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

危険有害性情報

Fire HazardsFlash point data for this compound are not available, but it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms include nausea, vomiting, headache, dizziness, central nervous system depression followed by hyperactivity, gastrointestinal effects, hallucinations, convulsions and coma.
FDA Requirements · 2 件

Warning and caution statements for chlorothen citrate preparations are required by regulations.

Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).

Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 件

A base. An organosulfide and an amine. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Air and Water ReactionsSlightly water soluble (NTP, 1992).

安全と保護具

化学と産業

薬理情報

Absorption, Distribution and ExcretionSEE ANTIHISTAMINICS. THESE CMPD ARE ALL READILY ABSORBED FROM GI TRACT. /ANTIHISTAMINICS/

用途と製造

UsesMEDICATION
U.S. Production · 2 件

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of Manufacturing · 2 件

CONDENSATION OF 5-CHLORO-2-THENYL CHLORIDE & N,N-DIMETHYL-N'-(2-PYRIDYL)ETHYLENEDIAMINE IN THE PRESENCE OF SODIUM OR POTASSIUM AMIDE

Prepd by condensation of 5-chloro-2-thenyl chloride and N,N-dimethyl-N'-(2-pyridyl)ethylenediamine in presence of sodium or potassium amide.

Formulations/Preparations · 3 件

TABLETS: 25 MG. /CITRATE/

Tagathen /Citrate/. Thenclor /Hydrochloride/.

Grade: NF /Citrate/

応用分野

一般的な説明Colorless liquid.

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関連反応

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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
CHLOROPYRILINE
Chloropyrilene
N,N-Dimethyl-N'-(2-pyridyl)-N'-(5-chloro-2-thenyl)ethylenediamineDTXSID5074848Pyridine, 2-((5-chloro-2-thenyl)(2-(dimethylamino)ethyl)amino)-1,2-Ethanediamine, N-((5-chloro-2-thienyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-1,2-Ethanediamine, N-[(5-chloro-2-thienyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-2-((5-Chloro-2-thenyl)(2-(dimethylamino)ethyl)amino)pyridinePyridine, 2-[(5-chloro-2-thenyl)[2-(dimethylamino)ethyl]amino]-RefChem:831332

データベース識別子

CAS
148-65-2
PubChem CID
8993
DTXSID
DTXSID5074848
ChEMBL
CHEMBL2110628
ChEBI
CHEBI:135246
UNII
Y6068K376I
Nikkaji
J46.565H
Physical Description
Chlorothen is a colorless liquid. (NTP, 1992)
Other Experimental Properties · 2 件

Crystals; freely sol in water; MP: 106 to 108 °C /Hydrochloride/

WHITE, CRYSTALLINE POWDER; USUALLY HAVING FAINT ODOR; SOLN ACID TO LITMUS /CITRATE/

物理化学的性質

融点
25 °C · 25°C
沸点
1 · bp1.0 155-156°
比重(密度)
1.2682 · 1.2682 (rough estimate)
屈折率
1.61 · 1.6100 (estimate)
酸解離定数(Pka)
8.4 · pKa 8.4 (Uncertain)
水溶解度
2.012 g/L · 2.012g/L(37.5℃)
EPAの化学物質情報
Chlorothen (148-65-2)
Fire Fighting
Fires involving this material should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Non-Human Toxicity Excerpts · 1 件

Chlorothen was evaluated for mutagenicity in the Salmonella/microsome preincubation assay using a standard protocol approved by the National Toxicology Program. Chlorothen was tested at doses of 0, 10, 33, 100, 333, 1000, 3333, and 10,000 ug/plate in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. Chlorothen was negative in these tests and the highest ineffective dose level tested in any Salmonella tester strain was 10,000 ug/plate.

Non-Human Toxicity ValuesLD50 Mouse ip 105 mg/kg

法規制情報

FDA Requirements · 2 件

Warning and caution statements for chlorothen citrate preparations are required by regulations.

Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).

安全データ

有毒物質データの
148-65-2(Hazardous Substances Data)