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

HCID 8993
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
148-65-2
Standard SMILES
CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
InChIKey
XAEXSWVTEJHRMH-UHFFFAOYSA-N
Molecular formula
C14H18ClN3S
Average molar mass
295.8 g/mol
Monoisotopic mass
295.0909965

Overview

Chlorothen is a colorless liquid. (NTP, 1992)

Names & identifiers

Preferred name
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
English name
Chloropyrilene
Molecular formula
C14H18ClN3S
Molecular weight
295.83

Names & synonyms

CHLOROTHENHistachlorylenePyrithenTagathenChloromethapyrileneChlorthenylpyramineChlorothenylpyramine148-65-2NCI-C605592-((5-Chloro-2-thenyl)(2-dimethylaminoethyl)amino)pyridineY6068K376I2-Thenylamine, 5-chloro-N-(2-(dimethylamino)ethyl)-N-2-pyridyl-
Show more names
Ccris 4768NCI-C-60559Brn 0261143CHLOROPYRILINEChloropyrilene
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

Database identifiers

CAS
148-65-2
PubChem CID
8993
DTXSID
DTXSID5074848

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
47.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
19
Formal charge
0
Complexity
265

Experimental & physicochemical properties

pHStrong base
Color/FormLiquid
Solubility · 2 items

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 items

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 item

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 items

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

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 items

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 item

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).

Safety & protection

Chemistry & industry

Pharmacology

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

Uses & manufacturing

UsesMEDICATION
U.S. Production · 2 items

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of Manufacturing · 2 items

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 items

TABLETS: 25 MG. /CITRATE/

Tagathen /Citrate/. Thenclor /Hydrochloride/.

Grade: NF /Citrate/

Applications

General DescriptionColorless liquid.

Suppliers1 total

陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]

Additional notes

DefinitionChEBI: Chloropyrilene is a dialkylarylamine and a tertiary amino compound.

Related reactions

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New reaction record

No reaction records under the current filter.

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
ChEMBL
CHEMBL2110628
ChEBI
CHEBI:135246
UNII
Y6068K376I
Nikkaji
J46.565H

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/

Physical DescriptionChlorothen is a colorless liquid. (NTP, 1992)
Other Experimental Properties · 2 items

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

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

Physicochemical properties

Melting point
25 °C · 25°C
Boiling point
1 · bp1.0 155-156°
Density
1.2682 · 1.2682 (rough estimate)
refractive index
1.61 · 1.6100 (estimate)
pka
8.4 · pKa 8.4 (Uncertain)
Water Solubility
2.012 g/L · 2.012g/L(37.5 ºC)
FDA UNII
6068 K376I · Y6068K376I
EPA Substance Registry System
Chlorothen (148-65-2)
Hazardous Substances Data
148 · 148-65-2(Hazardous Substances Data)
Fire FightingFires involving this material should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

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 item

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 item

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 item

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)

Toxicology

Non-Human Toxicity Excerpts · 1 item

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

Regulatory information

FDA Requirements · 2 items

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).

Safety data

Hazardous Substances Data
148-65-2(Hazardous Substances Data)