CAS No.20120-21-2,3-DIETHYLAMINOPROPIONIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	20120-21-2
Name:	3-DIETHYLAMINOPROPIONIC ACID ETHYL ESTER
Article Data:	19

Formula:	C₇H₁₅NO₂
Molecular Weight:	145.202
Synonyms:	Ethyl3-(N,N-dimethylamino)propionate;Ethyl 3-(dimethylamino)propanoate;Ethyl3-(dimethylamino)propionate;Ethyl β-(dimethylamino)propionate;N,N-Dimethyl-β-alanine ethyl ester;NSC 73176;
EINECS:	243-524-7
Density:	0.937 g/cm³
Boiling Point:	172.4 °C at 760 mmHg
Flash Point:	58.8 °C
Solubility:	Immiscible with water.
Hazard Symbols:	R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:	10-36/37/38
Safety:	26-36
PSA:	29.54000
LogP:	0.50120

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Specification

The β-Alanine, N,N-dimethyl-, ethylester, with the CAS registry number 20120-21-2, is also known as Ethyl N,N-dimethyl-β-alaninate. Its EINECS registry number is 243-524-7. This chemical's molecular formula is C₇H₁₅NO₂ and molecular weight is 145.20. What's more, its IUPAC name is called Ethyl 3-(dimethylamino)propanoate. The classification code is Drug / Therapeutic Agent. It should be kept in a airtight, cold and dry place.

Physical properties about β-Alanine, N,N-dimethyl-, ethylester are: (1) ACD/LogP: 0.86; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -2.04; (4) ACD/LogD (pH 7.4): -0.57; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 2.57; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 29.54 Å²; (13) Index of Refraction: 1.429; (14) Molar Refractivity: 39.97 cm³; (15) Molar Volume: 154.8 cm³; (16) Surface Tension: 29.5 dyne/cm; (17) Density: 0.937 g/cm³; (18) Flash Point: 58.8 °C; (19) Enthalpy of Vaporization: 40.88 kJ/mol; (20) Boiling Point: 172.4 °C at 760 mmHg; (21) Vapour Pressure: 1.33 mmHg at 25 °C.

Preparation of β-Alanine, N,N-dimethyl-, ethylester: this chemical can be prepared by Butoxymethyl-dimethyl-amine with 1-Ethoxy-1-trimethylsilyloxy-1-buten. This reaction needs reagent Trimethylsilyl triflate and solvent CH₂Cl₂ at ambient temperature. The reaction time is 3 hours. The yield is 71 %.

Uses of β-Alanine, N,N-dimethyl-, ethylester: it is used to produce other chemicals. For example, it is used to produce [3-(Dimethylamino)propionyl]guanidine. This reaction time is 2.5 hours. The yield is 40 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. In addition, it is flammable. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CCN(C)C
(2) InChI: InChI=1/C7H15NO2/c1-4-10-7(9)5-6-8(2)3/h4-6H2,1-3H3
(3) InChIKey: IZMJWGJGVGRWBW-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	> 50mg/kg (50mg/kg)		British Journal of Pharmacology. Vol. 34, Pg. 345, 1968.