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3440-30-0

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Basic Information
CAS No.: 3440-30-0
Name: methyl N-ethyl-beta-alaninate
Article Data: 14
Molecular Structure:
Molecular Structure of 3440-30-0 (methyl N-ethyl-beta-alaninate)
Formula: C6H13NO2
Molecular Weight: 131.175
Synonyms: Methyl 3-(ethylamino)propionate;N-Ethyl-b-aminopropionic acid methyl ester;
EINECS: 222-347-9
Density: 0.937 g/cm3
Boiling Point: 173.5 °C at 760 mmHg
Flash Point: 58.7 °C
PSA: 38.33000
LogP: 0.54990
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Specification

The b-Alanine, N-ethyl-, methyl ester, with the CAS registry number 3440-30-0, is also known as N-Ethyl-b-aminopropionic acid methyl ester and Methyl N-ethyl-β-alaninate. Its EINECS registry number is 222-347-9. This chemical's molecular formula is C6H13NO2 and molecular weight is 131.1729. What's more, its IUPAC name is Methyl 3-(ethylamino)propionate.

Physical properties about the b-Alanine, N-ethyl-, methyl ester are: (1) ACD/LogP: 0.37; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -2.67; (4) ACD/LogD (pH 7.4): -1.6; (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): 1; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 29.54 Å2; (13) Index of Refraction: 1.417; (14) Molar Refractivity: 35.21 cm3; (15) Molar Volume: 139.8 cm3; (16) Polarizability: 13.96×10-24 cm3; (17) Surface Tension: 28.6 dyne/cm; (18) Density: 0.937 g/cm3; (19) Flash Point: 58.7 °C; (20) Enthalpy of Vaporization: 40.98 kJ/mol; (21) Boiling Point: 173.5 °C at 760 mmHg; (22) Vapour Pressure: 1.27 mmHg at 25 °C.

Uses of b-Alanine, N-ethyl-, methyl ester: it is used to produce other chemicals. For example, it is used to produce methyl (3S)-2-[N-ethyl-N-(2-methoxycarbonylethyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate. The reaction occurs with reagent triethylamine and solvent CH2Cl2. The yield is 71.8 %.

b-Alanine, N-ethyl-, methyl ester is used to produce methyl (3S)-2-[N-ethyl-N-(2-methoxycarbonylethyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCNCC
(2) InChI: InChI=1/C6H13NO2/c1-3-7-5-4-6(8)9-2/h7H,3-5H2,1-2H3
(3) InChIKey: KDGSVMQRTUAIDO-UHFFFAOYAM