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| CAS No.: | 7154-83-8 |
|---|---|
| Name: | CHLOROACETYL-DL-LEUCINE |
| Molecular Structure: | |
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| Formula: | C8H14ClNO3 |
| Molecular Weight: | 207.657 |
| Synonyms: | DL-Leucine,N-(chloroacetyl)-;Leucine, N-(chloroacetyl)-, DL- (8CI);NSC 73842;N-(chloroacetyl)-L-leucine;Chloroacetyl-L-leucine;L-leucine, N-(2-chloroacetyl)-; |
| EINECS: | 230-510-0 |
| Density: | 1.198 g/cm3 |
| Boiling Point: | 401.1 °C at 760 mmHg |
| Flash Point: | 196.4 °C |
| PSA: | 66.40000 |
| LogP: | 1.23160 |
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- Total:8 Page 1 of 1 1
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Specification
The Leucine,N-(chloroacetyl)- (9CI), with the CAS registry number 7154-83-8 and EINECS registry number 230-510-0, has the systematic name of N-(chloroacetyl)-L-leucine. It is also called 2-[(2-chloroacetyl)amino]-4-methylpentanoic acid. And the molecular formula of the chemical is C8H14ClNO3.
The characteristics of Leucine,N-(chloroacetyl)- (9CI) are as followings: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.58; (4)ACD/LogD (pH 7.4): -2.9; (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: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 49.06 cm3; (15)Molar Volume: 173.2 cm3; (16)Polarizability: 19.45×10-24cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.198 g/cm3; (19)Flash Point: 196.4 °C; (20)Enthalpy of Vaporization: 71.56 kJ/mol; (21)Boiling Point: 401.1 °C at 760 mmHg; (22)Vapour Pressure: 1.48E-07 mmHg at 25°C.
Uses of Leucine,N-(chloroacetyl)- (9CI): It can react with formaldehyde to produce 3-chloroacetyl-4-isobutyl-5-oxazolidinone. This reaction will need reagent p-toluenesulfonic acid, and the menstruum toluene. And the yield is about 35%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)O)CC(C)C)CCl
(2)InChI: InChI=1/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
(3)InChIKey: VDUNMYRYEYROFL-LURJTMIEBB