CAS No.150374-95-1,N-[2-[[[4-(2,2-Dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-(S)-glycine monosodium salt Suppliers

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Basic Information

Molecular Structure:
CAS No.:	150374-95-1
Name:	N-[2-[[[4-(2,2-Dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-(S)-glycine monosodium salt

Formula:	C₂₀H₂₁N₂NaO₇S
Molecular Weight:	456.44
Synonyms:	Glycine,N-[2-[[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-,monosodium salt (9CI);ONO 5046-Na;Sivelestat sodium;Sodium sivelestat;
Melting Point:	104-108 °C(Solv: water (7732-18-5))
PSA:	150.08000
LogP:	2.46330

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Specification

The Sivelestat sodium, with the CAS registry number 150374-95-1, is also known as N-[2-[[[4-(2,2-Dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-(S)-glycine monosodium salt. This chemical's molecular formula is C₂₀H₂₁N₂NaO₇S and molecular weight is 456.44. Its IUPAC name is called sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate.

Physical properties of Sivelestat sodium: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): -0.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.96; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 129.67 Å².

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].[Na+]
(2)InChI: InChI=1S/C20H22N2O7S.Na/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);/q;+1/p-1
(3)InChIKey: ZAIFANJZUGNYCK-UHFFFAOYSA-

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 150mg/kg (150mg/kg)		Journal of Toxicological Sciences. Vol. 23(Suppl,
rat	LDLo	intravenous	450mg/kg (450mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Journal of Toxicological Sciences. Vol. 23(Suppl,