CAS No.136087-85-9,Fidarestat Suppliers

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Basic Information

Molecular Structure:
CAS No.:	136087-85-9
Name:	Fidarestat
Article Data:	7

Formula:	C₁₂H₁₀FN₃O₄
Molecular Weight:	279.228
Synonyms:	Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S-cis)-;Aldos;SK 860;SNK860;Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S,4S)-;
EINECS:	200-258-5
Density:	1.616 g/cm³
PSA:	110.52000
LogP:	0.85470

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Specification

1. Introduction of Fidarestat

The Fidarestat, with CAS registry number 136087-85-9, has the systematic name of (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide. And its IUPAC name is the same one. And its classification code is Drug / Therapeutic Agent.

2. Properties of Fidarestat

Physical properties of Fidarestat: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.63; (8)ACD/KOC (pH 7.4): 17.31; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 70.16 Å²; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 63.55 cm³; (15)Molar Volume: 172.7 cm³; (16)Polarizability: 25.19×10^-24cm³; (17)Surface Tension: 74.1 dyne/cm.

3. Structure Descriptors of Fidarestat

You could convert the following datas into the molecular structure:
(1)SMILES: Fc3ccc2O[C@H](C(=O)N)C[C@@]1(C(=O)NC(=O)N1)c2c3
(2)InChI: InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
(3)InChIKey: WAAPEIZFCHNLKK-UFBFGSQYBL
(4)Std. InChI: InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
(5)Std. InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N

4. Toxicity of Fidarestat

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD50	oral	> 2gm/kg (2000mg/kg)	International Congress Series--Excerpta Medica. Vol. 913, Pg. 89, 1990.
rat	LD50	intravenous	1gm/kg (1000mg/kg)	International Congress Series--Excerpta Medica. Vol. 913, Pg. 89, 1990.
rat	LD50	oral	> 2gm/kg (2000mg/kg)	International Congress Series--Excerpta Medica. Vol. 913, Pg. 89, 1990.