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| CAS No.: | 96886-56-5 |
|---|---|
| Name: | (S)-2-Amino-2-methyl-4-pentenoic acid |
| Molecular Structure: | |
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| Formula: | C6H11NO2 |
| Molecular Weight: | 129.159 |
| Synonyms: | 4-Pentenoicacid, 2-amino-2-methyl-, (R)-;(R)-(+)-a-Allylalanine;(R)-a-Allylalanine; |
| Density: | 1.067 g/cm3 |
| Melting Point: | 296-299 °C |
| Boiling Point: | 226.178 °C at 760 mmHg |
| Flash Point: | 90.59 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 72.55000 |
| LogP: | 1.00050 |
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Specification
The (S)-2-Amino-2-methyl-4-pentenoic acid with cas registry number of 96886-56-5, belongs to the following product categories: (1)glycinescaffold; (2)amino acids; (3)chiral reagent. Its systematic name is (S)-2-Amino-2-methyl-4-pentenoic acid. And it is also named 4-pentenoic acid, 2-amino-2-methyl-, (2R)-; (R)-alpha-Allylalanine (>98%, >98%ee).
Physical properties about this chemical are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (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: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 63.32 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 34.637 cm3; (15)Molar Volume: 121.021 cm3; (16)Polarizability: 13.731×10-24cm3; (17)Surface Tension: 40.761 dyne/cm; (18)Enthalpy of Vaporization: 50.975 kJ/mol; (19)Vapour Pressure: 0.03 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)[C@@](N)(C)C\C=C;
(2)InChI:InChI=1/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m1/s1;
(3)InChIKey:QMBTZYHBJFPEJB-ZCFIWIBFBO;
(4)Std. InChI:InChI=1S/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m1/s1;
(5)Std. InChIKey:QMBTZYHBJFPEJB-ZCFIWIBFSA-N.