CAS No.51798-45-9,Elastatinal Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	51798-45-9
Name:	Elastatinal

Formula:	C₂₁H₃₆N₈O₇
Molecular Weight:	496.56
Synonyms:	L-Glutamamide,(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl]-N-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]glycyl-N1-[(1S)-1-methyl-2-oxoethyl]-(9CI);L-Glutamamide,L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-[[(1-carboxy-3-methylbutyl)amino]carbonyl]glycyl-N1-(1-methyl-2-oxoethyl)-,stereoisomer;2-[[2-[[4-amino-1-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-1-[(1-methyl-2-oxo-ethyl)carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoylamino]-4-methyl-pentanoic acid;
EINECS:	257-426-7
Density:	1.47 g/cm³
Solubility:	20 mg/mL in water, clear, yellow
Appearance:	Yellowish solid
Safety:	22-24/25
PSA:	224.47000
LogP:	0.62920

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Specification

The Elastatinal, with the CAS registry number 51798-45-9 and EINECS registry number 257-426-7, has the systematic name of 2-[[2-[[4-amino-1-(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)-1-[(1-methyl-2-oxo-ethyl)carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoylamino]-4-methyl-pentanoic acid. And the molecular formula of the chemical is C₂₁H₃₆N₈O₇. What's more, it should be stored at -20°C. And while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of Elastatinal are as followings: (1)# of Rule of 5 Violations: 3; (2)#H bond acceptors: 15; (3)#H bond donors: 10; (4)#Freely Rotating Bonds: 14; (5)Polar Surface Area: 247.2 Å²; (6)Index of Refraction: 1.638; (7)Molar Refractivity: 124.87 cm³; (8)Molar Volume: 347.2 cm³; (9)Polarizability: 49.5×10^-24cm³; (10)Surface Tension: 62.2 dyne/cm; (11)Density: 1.47 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: NC1=NC(CCN1)C(NC(=O)CNC(=O)NC(CC(C)C)C(O)=O)(CCC(N)=O)C(=O)NC(C)C=O
(2)InChI: InChI=1/C21H36N8O7/c1-11(2)8-13(17(33)34)27-20(36)25-9-16(32)29-21(6-4-15(22)31,18(35)26-12(3)10-30)14-5-7-24-19(23)28-14/h10-14H,4-9H2,1-3H3,(H2,22,31)(H,26,35)(H,29,32)(H,33,34)(H3,23,24,28)(H2,25,27,36)
(3)InChIKey: LFSCJWGKBOSDAO-UHFFFAOYAM

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	> 250mg/kg (250mg/kg)		Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. Vol. 6, Pg. 57, 1976.