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| CAS No.: | 10138-99-5 |
|---|---|
| Name: | (2S)-2-Amino-3-dimethylaminopropanoic acid |
| Molecular Structure: | |
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| Formula: | C5H12N2O2 |
| Molecular Weight: | 132.161 |
| Synonyms: | Propionicacid, 2-amino-3-(dimethylamino)-, L- (8CI);L-4-Azaleucine;b-(Dimethylamino)alanine;b-Dimethylamino-L-alanine;2-Amino-3-(dimethylamino)propionic acid; |
| Density: | 1.129 g/cm3 |
| Boiling Point: | 214.3 °C at 760 mmHg |
| Flash Point: | 83.4 °C |
| PSA: | 66.56000 |
| LogP: | -0.33980 |
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Specification
The 3-(Dimethylamino)-L-alanine, with the CAS registry number 10138-99-5, is also called 2-Amino-3-(dimethylamino)propionic acid. It belongs to the category Amino Acids. And the molecular formula of the chemical is C5H12N2O2.
The characteristics of this chemical are as followings: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.97; (4)ACD/LogD (pH 7.4): -3.22; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 33.99 cm3; (15)Molar Volume: 117 cm3; (16)Polarizability: 13.47×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.129 g/cm3; (19)Flash Point: 83.4 °C; (20)Enthalpy of Vaporization: 49.65 kJ/mol; (21)Boiling Point: 214.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0609 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H](N)CN(C)C
(2)InChI: InChI=1/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/t4-/m0/s1
(3)InChIKey: KEZRWUUMKVVUPT-BYPYZUCNBK
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 20mg/kg (20mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 51, 1980. |