CAS No.25952-53-8,1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	25952-53-8
Name:	1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride
Article Data:	4
Cas Database

Formula:	C₈H₁₈ClN₃
Molecular Weight:	191.704
Synonyms:	1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride;
EINECS:	247-361-2
Density:	0.877g/mLat 20°C(lit.)
Melting Point:	110-115 °C(lit.)
Boiling Point:	197.7 °C at 760 mmHg
Flash Point:	73.4 °C
Solubility:	Soluble in water
Appearance:	White crystalline powder
Hazard Symbols:	C, Xi
Risk Codes:	34-36/37/38-41-37/38-20/21/22
Safety:	26-36/37/39-45-37/39-36
Transport Information:	UN 2735 8/PG 3
PSA:	27.96000
LogP:	1.93390

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Synthetic route

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N-(3-dimethylaminopropyl)-N-ethylcarbodiimide

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

Conditions

Conditions	Yield
With triethylamine hydrochloride In acetonitrile at 15℃; for 1h; Temperature;	92%

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride at 90℃; for 42h;	66%

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pyridine hydrochloride

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N-(3-dimethylaminopropyl)-N-ethylcarbodiimide

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Conditions

Conditions	Yield
In dichloromethane at 30℃; Solvent; Temperature;	71.2 g

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: chloroformic acid ethyl ester; triethylamine / dichloromethane / 3 h / 10 - 15 °C 2: dichloromethane / 1 h / 10 - 15 °C 3: sodium hypochlorite; ethylenediaminetetraacetic acid / 30 °C 4: dichloromethane / 30 °C View Scheme

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: dichloromethane / 1 h / 10 - 15 °C 2: sodium hypochlorite; ethylenediaminetetraacetic acid / 30 °C 3: dichloromethane / 30 °C View Scheme

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1-amino-3-(dimethylamino)propane

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: methanol / 2 h / 10 - 20 °C 2: chloroformic acid ethyl ester; triethylamine / dichloromethane / 3 h / 10 - 15 °C 3: dichloromethane / 1 h / 10 - 15 °C 4: sodium hypochlorite; ethylenediaminetetraacetic acid / 30 °C 5: dichloromethane / 30 °C View Scheme

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5-(4-Methoxyphenyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazole-2-carboxylic acid

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

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Conditions

Conditions	Yield
With benzotriazol-1-ol In DMF (N,N-dimethyl-formamide) at 0℃; for 18h;	100%

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pyridinium p-toluenesulfonate

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Conditions

Conditions	Yield
With potassium carbonate In dichloromethane	100%

: 25952-53-8
1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

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Conditions

Conditions	Yield
With water at 20℃;	100%

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glycine ethyl ester hydrochloride

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1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride

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methyl hippurate

Conditions

Conditions	Yield
With sodium hydrogencarbonate; benzotriazol-1-ol; benzoic acid	98%

Downstream Products

92-92-2

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride is an organic compound with the formula C₈H₁₈ClN₃. The IUPAC name of this chemical is 3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine hydrochloride. With the CAS registry number 25952-53-8, it is also named as 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide monohydrochloride. The product's categories are Straight Chain Compounds; Aliphatics; Peptide Coupling Reagents; Biochemistry; Condensation & Active Esterification; Coupling Reactions (Peptide Synthesis); Peptide Synthesis; Reagents for Oligosaccharide Synthesis; Synthetic Organic Chemistry; Peptide; Amine. Besides, it is a white crystalline powder, which should be stored at temperature of -20 °C. It is mainly used as dehydrating agent of peptides, proteins and nucleotide synthesis.

Physical properties of 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride:
(1)ACD/LogP: 2.32; (2)ACD/LogD (pH 5.5): -0.73; (3)ACD/LogD (pH 7.4): 0.25; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 3.67; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 27.96 Å²; (11)Flash Point: 73.4 °C; (12)Enthalpy of Vaporization: 43.39 kJ/mol; (13)Boiling Point: 197.7 °C at 760 mmHg; (14)Vapour Pressure: 0.373 mmHg at 25°C.

Structure descriptors of 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride
(1)SMILES: Cl.N(=C=N\CCCN(C)C)\CC
(2)InChI: InChI=1/C8H17N3.ClH/c1-4-9-8-10-6-5-7-11(2)3;/h4-7H2,1-3H3;1H
(3)InChIKey: FPQQSJJWHUJYPU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H17N3.ClH/c1-4-9-8-10-6-5-7-11(2)3;/h4-7H2,1-3H3;1H
(5)Std. InChIKey: FPQQSJJWHUJYPU-UHFFFAOYSA-N

Uses of 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride:
1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride can be used to produce (17R)-2'-ethylimino-3'-dimethylaminopropylspiro(androst-4-ene-17,5'-oxazolidine)-3,4'-dione at ambient temperature. It will need reagent solvent dimethylformamide with reaction time of 3 hours. The yield is about 31%.

Safety information of 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride:
It is harmful by inhalation, in contact with skin and if swallowed and can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin and risk of serious damage to eyes. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

The toxicity data of 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03375,