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

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Name

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

EINECS 247-361-2
CAS No. 25952-53-8 Density
Solubility Soluble in water Melting Point 110-115 °C(lit.)
Formula C8H18ClN3 Boiling Point 197.7 °C at 760 mmHg
Molecular Weight 191.70 . Flash Point 73.4 °C
Transport Information UN 2735 8/PG 3 Appearance White crystalline powder
Safety 26-36/37/39-45-37/39-36 Risk Codes 34-36/37/38-41-37/38-20/21/22
Molecular Structure Molecular Structure of 25952-53-8 (1,3-Propanediamine,N3-(ethylcarbonimidoyl)-N1,N1-dimethyl-, hydrochloride (1:1)) Hazard Symbols CorrosiveC, IrritantXi
Synonyms

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

 

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

Reported in EPA TSCA Inventory.

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

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