1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride

Iupac Name：3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride

Molecular Weight：191.703

Modify Date.: 2022-11-08 03:50

Introduction: 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride is being used for the synthesis of amides. EDC.HCl is also used as a coupling agent in the preparation of esters from carboxylic acids using dimethylaminopyridine as the catalyst. It is water-soluble carbodiimide, widely used for peptide coupling. View more+

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1. Names and Identifiers

1.1 Name: 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride
1.2 Synonyms: (3-dimethylaminopropyl)ethyl-carbodiimidmonohydrochloride 1-(3-(dimethylamino)-propyl)-3-ethylcarbodiimide hydrochloride 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydroc 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide Hydrochloride [Coupling Agent 1-(3-DIMETHYLAMINOPROPYL)-3-ETHYLCARBODIIMIDE,EDC.HCl 1,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, hydrochloride 1,3-Propanediamine, N-(ethylcarbonimidoyl)-N,N-dimethyl-, hydrochloride (1:1) 1,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochloride 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride 1-ethyl-3(3-dimethylaminopropyl) carbodiimide hydrochloride 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide Hydrochloride 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide hydrochloride 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide monohydrochloride 1-Ethyl-3-(3-dimethyllaminopropyl)carbodiimide hydrochloride 1-Ethyl-3-[3-(dimethylamino)propyl]carbodiimide monohydrochloride 1-ethyl-3-[3-dimethylaminopropyl]carbodiimide hydrochloride 3-(3-Dimethylaminopropyl)-1-Ethylcarbodiimide Hydrochloride 3-propanediamine,n’-(ethylcarbonimidoyl)-n,n-dimethyl-monohydrochloride AT test ,only COA Avanafil Impurity 40 Carbodiimide, (3-(dimethylamino)propyl)ethyl-, monohydrochloride Carbodiimide, (3-dimethylaminopropyl)ethyl-, hydrochloride Carbodiimide, (3-dimethylaminopropyl)ethyl-, monohydrochloride Carbodiimide, [3-(dimethylamino)propyl]ethyl-, hydrochloride Carbodiimide, [3-(dimethylamino)propyl]ethyl-, monohydrochloride Diquafosol Impurity m edac hcl EDAC,Hydrochloride EDAP EDC HCL EDC hydrochloride EDC·HCl EDC.HCI EDC.HCl EDCI EINECS 217-579-2 MFCD00044916 N-(3-(Dimethylamino)propyl)-N'-ethylcarbodiimide hydrochloride N-(3-Dimethylaminopropyl)-N″-ethylcarbodiimide hydrochloride N-(3-dimethylaminopropyl)-N″-ethyl-carbodiimide hydrochloride N'-(Ethylcarbonimidoyl)-N,N-dimethyl-1,3-propanediamine hydrochloride N'-(Ethylkohlenstoffimidoyl)-N,N-dimethylpropan-1,3-diaminmonohydrochlorid N-[3-(Dimethylamino)propyl]-N'-ethylcarbodiimide hydrochloride N-[3-(Dimethylamino)propyl]-N'-ethylcarbodiimide hydrochloride (1:1) N1-((Ethylimino)methylene)-N3,N3-dimethylpropane-1,3-diamine hydrochloride N-Ethyl-N'-(3-dimethylaminopropyl)carbodiimide hydrochloride N-Ethyl-N'-[3-(dimethylamino)propyl]carbodiimide hydrochloride wsc hcl

1.3 CAS No.: 25952-53-8

1.4 CID: 2723939

1.5 EINECS(EC#): 247-361-2

1.6 Molecular Formula: C8H18ClN3 (isomer)

1.7 Inchi: InChI=1S/C8H17N3.ClH/c1-4-9-8-10-6-5-7-11(2)3;/h4-7H2,1-3H3;1H

1.8 InChkey: FPQQSJJWHUJYPU-UHFFFAOYSA-N

1.9 Canonical Smiles: CCN=C=NCCCN(C)C.Cl

1.10 Isomers Smiles: CCN=C=NCCCN(C)C.Cl

2. Properties

2.1 Density: 0.877?g/mL?at 20?°C(lit.)

2.1 Melting point: 110-114℃

2.1 Boiling point: 269.1 °C at 760 mmHg

2.1 Refractive index: n20/D 1.461

2.1 Flash Point: 107.9 °C

2.1 Precise Quality: 191.11900

2.1 PSA: 27.96000

2.1 logP: 1.93390

2.1 Solubility: H2O: soluble1 gm/10 ml, clear to very slightly hazy, colorless to very faintly yellow

2.2 Appearance: white to off-white powder

2.3 Storage: ?20°C

2.4 Chemical Properties: White crystalline powder

2.5 Color/Form: White to off-white

2.6 Water Solubility: Soluble

2.7 Stability: Stable, but sensitive to moisture. Incompatible with strong acids, strong oxidizing agents, moisture.

2.8 StorageTemp: -20°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 195 companies from 23 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 72 of 195 companies. For more detailed information, please visit ECHA C&L website

Of the 22 notification(s) provided by 123 of 195 companies with hazard statement code(s):

H302 (37.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (99.19%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (14.63%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (18.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (80.49%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (95.93%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501

3.2 Usage: 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride is being used for the synthesis of amides. EDC.HCl is also used as a coupling agent in the preparation of esters from carboxylic acids using dimethylaminopyridine as the catalyst. It is water-soluble carbodiimide, widely used for peptide coupling.

4. Safety and Handling

4.1 Symbol: GHS05;GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: DANGER

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315; H318; H335

4.1 RIDADR: OTH

4.1 Caution Statement: P261-P280-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: FF2200000

4.1 Sensitive: Hygroscopic

4.2 Toxicity: LD50 intravenous in mouse: 56mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H317 May cause an allergic skin reaction H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Other Information

7.0 BRN: 5764110

7.1 Chemical Properties: 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC-HCl) is a white crystalline powder, easily deliquescent, soluble in water >20g/100ml, soluble in ethanol, used as an activating reagent for carboxyl groups in amide synthesis, also used for activating phosphate groups, cross-linking of proteins and nucleic acids, and the production of immunocouplers. EDC-HCl is used in the pH range of 4.0-6.0 and is often used in conjunction with N-Hydroxysuccinimide (NHS) or N-Hydroxysulfosuccinimide sodium salt to improve coupling efficiency.

7.2 Uses: 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride is being used for the synthesis of amides. EDC.HCl is also used as a coupling agent in the preparation of esters from carboxylic acids using dimethylaminopyridine as the catalyst. It is water-soluble carbodiimide, widely used for peptide coupling.

7.3 General Description: Water-soluble derivative of carbodiimide useful for conjugating haptens to proteins and polypeptides. Used to modify NMDA receptors and as a condensing agent in peptide synthesis. The major advantage of EDAC coupling is the easy removal of excess reagent and the corresponding urea by washing with dilute acid or water. Carbodiimides catalyze the formation of amide bonds, carboxylic acids, and amines by activating the carboxylate to form an O-acylurea. This intermediate can be attacked by an amine directly to form an amide. EDAC is released as a soluble urea derivative.

7.4 Usage: 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride is used as a carboxyl activating agent. It is used in peptide synthesis, 3'-amino-3'-deoxyadenosine-5'-di- and triphosphates and in the preparation of antibodies like immunoconjugates. It plays a vital role for immobilization of large biomolecules in association with N-hydroxysuccinimide. It is also used in the acylation of phosphoranes.

8. Computational chemical data

Molecular Weight: 191.703g/mol
Molecular Formula: C₈H₁₈ClN₃
Compound Is Canonicalized: False
XLogP3-AA: null
Exact Mass: 191.1189253
Monoisotopic Mass: 191.1189253
Complexity: 134
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 28
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQDAAMAAAAgAAAAJAAAAAAAAAAAAAAIAAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

What is 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride? Feb 19 2020
Overview 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide HCl is Commonly known as EDAC, EDC or EDCI, this carbodiimide HCl salt is used as a coupling reagent in the synthesis of amides and carboxylic esters. EDAC is highly soluble in water and in most organic solvents, it can be employed in liquid an...

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25952-53-8 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride