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| CAS No.: | 2679-14-3 |
|---|---|
| Name: | 3-(METHYLAMINO)PROPIONIC ACID |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C4H9NO2 |
| Molecular Weight: | 103.121 |
| Synonyms: | 3-(methylamino)propanoic acid |
| Density: | 1.052 g/cm3 |
| Melting Point: | 164-166°C |
| Boiling Point: | 217.3 °C at 760 mmHg |
| Flash Point: | 85.2 °C |
| Appearance: | white solid |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| PSA: | 49.33000 |
| LogP: | 0.07140 |
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- Total:28 Page 1 of 1 1
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Specification
The β-Alanine, N-methyl-, with the CAS registry number 2679-14-3, has the systamtic name of N-methyl-β-alanine. It is a kind of white solid, and it belongs to the following product categories of Amino Acids & Derivatives. The molecular formula of the chemical is C4H9NO2.
The characteristics of β-Alanine, N-methyl- are as followings: (1)ACD/LogP: -0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.13; (4)ACD/LogD (pH 7.4): -3.12; (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: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 25.73 cm3; (15)Molar Volume: 98 cm3; (16)Polarizability: 10.2×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.052 g/cm3; (19)Flash Point: 85.2 °C; (20)Enthalpy of Vaporization: 49.99 kJ/mol; (21)Boiling Point: 217.3 °C at 760 mmHg; (22)Vapour Pressure: 0.051 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCNC
(2)InChI: InChI=1/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
(3)InChIKey: VDIPNVCWMXZNFY-UHFFFAOYAE