CAS 70107-07-2|(2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride|Chloroethylclonidine dihydrochloride|2-[2,6-Dichloro(N-β-chloroethyl-N-methyl...

Molecular Formula

C₁₃H₁₉Cl₅N₄

Molecular Mass

408.58176

Exact Mass

406.00523503

InChI

InChI=1S/C13H17Cl3N4.2ClH/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13;;/h6-7H,2-5,8H2,1H3,(H2,17,18,19);2*1H

InChIKey

CZSAXNDACBPMAB-UHFFFAOYSA-N

Canonic Smiles

ClCCN(Cc1cc(Cl)c(c(c1)Cl)N=C1NCCN1)C.Cl.Cl

Isomeric Smiles

CN(CCCl)Cc1cc(c(c(c1)Cl)N=C1NCCN1)Cl.Cl.Cl

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.30502447

LogD (pH = 7.4)

1.2779788

Log P

2.6432612

Molar Refractivity

87.2082

Polarizability

32.657173

Polar Surface Area

39.66

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

(2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride

Synonyms

Chloroethylclonidine dihydrochloride2-[2,6-Dichloro(N-β-chloroethyl-N-methyl)-4-aminomethyl]phenylimino-2-imidazolidine dihydrochlorideCEC dihydrochloride

IUPAC name

(2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride

CAS Number

MDL Number

PubChem SID

PubChem CID

Safety Information

Risk Statements

36/37/38

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Safety Statements

22-26-36

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

Pharmacology Properties

Gene Information

human ... ADRA1B(147)

Physical Property

Apperance

off-white solid

Solubility

methanol: soluble17 mg/mL (Stable for 24 hours at 4 °C.)

aqueous base: unstable

0.1 M NaOH: soluble1 mg/mL (Stable for 24 hours at 4 °C.)

H2O: soluble12 mg/mL (Stable for 24 hours at 4 °C.)

No Data Available

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No Data Available

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Sigma Aldrich

C3093

Application
Irreversible α1b adrenergic alkylating agent
Biochem/physiol Actions
Irreversible α1B-adrenoceptor alkylating agent.

B003

Biochem/physiol Actions
Irreversible α1B-adrenoceptor alkylating agent.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC Traditional name

(2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride

Synonyms

Chloroethylclonidine dihydrochloride2-[2,6-Dichloro(N-β-chloroethyl-N-methyl)-4-aminomethyl]phenylimino-2-imidazolidine dihydrochlorideCEC dihydrochloride

IUPAC name

(2E)-N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)imidazolidin-2-imine dihydrochloride

CAS Number

MDL Number

PubChem SID

PubChem CID

Safety Information

Risk Statements

36/37/38

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Safety Statements

22-26-36

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

Pharmacology Properties

Gene Information

human ... ADRA1B(147)

Physical Property

Apperance

off-white solid

Solubility

methanol: soluble17 mg/mL (Stable for 24 hours at 4 °C.)

aqueous base: unstable

0.1 M NaOH: soluble1 mg/mL (Stable for 24 hours at 4 °C.)

H2O: soluble12 mg/mL (Stable for 24 hours at 4 °C.)

Sigma Aldrich

C3093

Application
Irreversible α1b adrenergic alkylating agent
Biochem/physiol Actions
Irreversible α1B-adrenoceptor alkylating agent.

B003

Biochem/physiol Actions
Irreversible α1B-adrenoceptor alkylating agent.

No Data Available

Click here to submit data

Molecule

ID:132061