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722456-08-8

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Basic Information
CAS No.: 722456-08-8
Name: Org 24598 lithium salt
Molecular Structure:
Molecular Structure of 722456-08-8 (Org 24598 lithium salt)
Formula: C19H19F3LiNO3
Molecular Weight: 373.300969
Synonyms: glycine, N-methyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-, lithium salt (1:1)
Boiling Point: 483.7 °C at 760 mmHg
Flash Point: 246.3 °C
PSA: 52.60000
LogP: 2.89730
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Specification

The CAS register number of Org 24598 lithium salt is 722456-08-8. The systematic name about this chemical is lithium (methyl{(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)acetate. The molecular formula about this chemical is C19H19F3LiNO3 and the molecular weight is 373.300969.

Physical properties about Org 24598 lithium salt are: (1)ACD/LogP: 4.64; (2)ACD/LogD (pH 5.5): 2.15; (3)ACD/LogD (pH 7.4): 2.14; (4)ACD/BCF (pH 5.5): 6.33; (5)ACD/BCF (pH 7.4): 6.3; (6)ACD/KOC (pH 5.5): 25.45; (7)ACD/KOC (pH 7.4): 25.31; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 49.77 Å2; (12)Flash Point: 246.3 °C; (13)Enthalpy of Vaporization: 78.88 kJ/mol; (14)Boiling Point: 483.7 °C at 760 mmHg; (15)Vapour Pressure: 3.62E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Li+].[O-]C(=O)CN(C)CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
(2)InChI: InChI=1/C19H20F3NO3.Li/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22;/h2-10,17H,11-13H2,1H3,(H,24,25);/q;+1/p-1/t17-;/m1./s1
(3)InChIKey: VMQXVSNARQMSDL-VFLAGBKSBB
(4)Std. InChI: InChI=1S/C19H20F3NO3.Li/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22;/h2-10,17H,11-13H2,1H3,(H,24,25);/q;+1/p-1/t17-;/m1./s1
(5)Std. InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M