CAS No.957-75-5,5-Bromouridine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	957-75-5
Name:	5-Bromouridine
Article Data:	30

Formula:	C₉H₁₁BrN₂O₆
Molecular Weight:	323.1
Synonyms:	(-)-5-Bromouridine;1-[(4S,2R,3R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-1,3-dihydropyrimidine-2,4-dione;
EINECS:	213-486-6
Density:	2.043 g/cm³
Melting Point:	180-182 °C (dec.)(lit.)
Solubility:	Insoluble in water.
Appearance:	white powder
Safety:	22-24/25
PSA:	124.78000
LogP:	-2.08940

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Specification

The CAS registry number of 5-Bromouridine is 957-75-5. The IUPAC name is 5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione. Its EINECS registry number is 213-486-6. In addition, the molecular formula is C₉H₁₁BrN₂O₆ and the molecular weight is 323.10. It is a kind of white fine powder and belongs to the classes of Pyridines, Pyrimidines, Purines and Pteredines; Biochemistry; Nucleosides and their analogs; Nucleosides, Nucleotides & Related Reagents.

Physical properties about this chemical are: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.92; (4)ACD/LogD (pH 7.4): -1.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.45; (8)ACD/KOC (pH 7.4): 3.4; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.54 Å²; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 60.51 cm³; (15)Molar Volume: 158.1 cm³; (16)Polarizability: 23.98 ×10^-24cm³; (17)Surface Tension: 96.9 dyne/cm; (18)Density: 2.043 g/cm³.

When you are using this chemical, please be cautious about it as the following:
During using it, you should not breathe dust. And you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC=1C(=O)NC(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO
(2)InChI: InChI=1/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
(3)InChIKey: AGFIRQJZCNVMCW-UAKXSSHOBS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	20gm/kg (20000mg/kg)		Farmakologiya i Toksikologiya Vol. 43, Pg. 205, 1980.
rabbit	LD	intravenous	> 50mg/kg (50mg/kg)		Farmakologiya i Toksikologiya Vol. 43, Pg. 205, 1980.