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HCID 8993Erstellt: 2. November 2026

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

chlorothen · Tagathen · Pyrithen · Ccris 4768 · NCI-C-60559 · Brn 0261143 · CHLOROPYRILINE · Chloropyrilene

Identifikatoren & physikalische Daten

CAS No.	148-65-2
Summenformel	C14H18ClN3S
Durchschnittliche Molmasse	295,8 g/mol
Monoisotopische Masse	295,0909965 g/mol
SMILES	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
InChIKey	XAEXSWVTEJHRMH-UHFFFAOYSA-N
PubChem CID	8993
ChEMBL	CHEMBL2110628
ChEBI	CHEBI:135246
DTXSID	DTXSID5074848

Chemische & physikalische Eigenschaften

XLogP	3,5
Polarare Oberfläche (TPSA)	47,6
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	6
Schwere Atome	19
Formalladung	0
Komplexität	265
pH	Strong base
Color/Form	Liquid
Löslichkeit	Slightly soluble (NTP, 1992)Crystalson heating above mp gradually solidifies & remelts @ 125-140 °C with decompmp 112-116 °Cmax 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 waterpractically insol in ether, chloroform, benzene1 g dissolves in about 65 ml alcohol /Citrate/2.012g/L(37.5 ºC)
Siedepunkt	311 to 313 °F at 1 mmHg (NTP, 1992)155-156 °C @ 1.0 mm Hgbp1.0 155-156°
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen chloride/, nitroxides, and sulfoxides.
Schmelzpunkt	White crystaline powderpractically odorless. MP: 112-116 °C. On further heating solidifies and remelts: 125-140 °C decomposes. Slightly soluble in alcohol and waterpractically insoluble in chloroform, ether, and benzene. One percent solution is clear and colorlesspH (1% solution) 3.9-4.1. /Citrate/25°C
Brechungsindex	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/1.6100 (estimate)
Physical Description	Chlorothen is a colorless liquid. (NTP, 1992)
Other Experimental Properties	Crystalsfreely sol in waterMP: 106 to 108 °C /Hydrochloride/WHITE, CRYSTALLINE POWDERUSUALLY HAVING FAINT ODORSOLN ACID TO LITMUS /CITRATE/
Dichte	1.2682 (rough estimate)
pKa (Säurekonstante)	pKa 8.4 (Uncertain)
EPA chemische Informationen	Chlorothen (148-65-2)

Sicherheit & Vorschriften

Brandgefahren	Flash point data for this compound are not available, but it is probably combustible. (NTP, 1992)
Gesundheitsgefahren	SYMPTOMS: Symptoms include nausea, vomiting, headache, dizziness, central nervous system depression followed by hyperactivity, gastrointestinal effects, hallucinations, convulsions and coma.
FDA-Anforderungen	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 amended21 U.S.C. 321-392).
Reaktive Gruppe	Amines, Phosphines, and Pyridines
Reactivity Profile	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 Reactions	Slightly water soluble (NTP, 1992).
Brandbekämpfung	Fires involving this material should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Erste Hilfe	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.

CAS No.

148-65-2

Summenformel

C14H18ClN3S

Durchschnittliche Molmasse

295,8 g/mol

Monoisotopische Masse

295,0909965 g/mol

SMILES

CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1

InChIKey

XAEXSWVTEJHRMH-UHFFFAOYSA-N

PubChem CID

8993

ChEMBL

CHEMBL2110628

ChEBI

CHEBI:135246

DTXSID

DTXSID5074848

Chemische & physikalische Eigenschaften

XLogP

3,5

Polarare Oberfläche (TPSA)

47,6

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

265

Strong base

Color/Form

Liquid

Löslichkeit

Slightly soluble (NTP, 1992)Crystalson heating above mp gradually solidifies & remelts @ 125-140 °C with decompmp 112-116 °Cmax 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 waterpractically insol in ether, chloroform, benzene1 g dissolves in about 65 ml alcohol /Citrate/2.012g/L(37.5 ºC)

Siedepunkt

311 to 313 °F at 1 mmHg (NTP, 1992)155-156 °C @ 1.0 mm Hgbp1.0 155-156°

Decomposition

When heated to decomposition it emits very toxic fumes of /hydrogen chloride/, nitroxides, and sulfoxides.

Schmelzpunkt

White crystaline powderpractically odorless. MP: 112-116 °C. On further heating solidifies and remelts: 125-140 °C decomposes. Slightly soluble in alcohol and waterpractically insoluble in chloroform, ether, and benzene. One percent solution is clear and colorlesspH (1% solution) 3.9-4.1. /Citrate/25°C

Brechungsindex

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/1.6100 (estimate)

Physical Description

Chlorothen is a colorless liquid. (NTP, 1992)

Other Experimental Properties

Crystalsfreely sol in waterMP: 106 to 108 °C /Hydrochloride/WHITE, CRYSTALLINE POWDERUSUALLY HAVING FAINT ODORSOLN ACID TO LITMUS /CITRATE/

Dichte

1.2682 (rough estimate)

pKa (Säurekonstante)

pKa 8.4 (Uncertain)

EPA chemische Informationen

Chlorothen (148-65-2)

Sicherheit & Vorschriften

Brandgefahren

Flash point data for this compound are not available, but it is probably combustible. (NTP, 1992)

Gesundheitsgefahren

SYMPTOMS: Symptoms include nausea, vomiting, headache, dizziness, central nervous system depression followed by hyperactivity, gastrointestinal effects, hallucinations, convulsions and coma.

FDA-Anforderungen

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 amended21 U.S.C. 321-392).

Reaktive Gruppe

Amines, Phosphines, and Pyridines

Reactivity Profile

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 Reactions

Slightly water soluble (NTP, 1992).

Brandbekämpfung

Fires involving this material should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

Erste Hilfe

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.