CAS No.73384-59-5,(6R,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	73384-59-5
Name:	(6R,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Article Data:	13

Formula:	C₁₈H₁₈N₈O₇S₃
Molecular Weight:	554.588
Synonyms:	5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-,[6R-[6a,7b(Z)]]-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-,(6R,7R)- (9CI);Biotrakson;Rocefin;Rocephalin;Rophex;
EINECS:	277-405-6
Density:	1.96 g/cm³
Melting Point:	155 °C
Hazard Symbols:	Xn
Risk Codes:	42/43
Safety:	22-24-37-45
PSA:	293.80000
LogP:	-0.70130

Raw Materials

58909-39-0

Downstream Products

74578-69-1

Total:113 Page 1 of 3 1 2 3 Next>>

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Specification

The Ceftriaxone, with the CAS registry number 73384-59-5, has the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. For being a kind of white or almost white crystalline powder with no odour, it is easily soluble in water and slightly soluble in carbinol while insoluble in ethanol.

The physical properties of this chemical are as follows: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.12; (4)ACD/LogD (pH 7.4): -4.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 15; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 236.46; (13)Index of Refraction: 1.889; (14)Molar Refractivity: 129.96 cm³; (15)Molar Volume: 281.7 cm³; (16)Polarizability: 51.52 ×10^-24 cm³; (17)Surface Tension: 100 dyne/cm; (18)Density: 1.96 g/cm³; (19)Exact Mass: 554.046057; (20)MonoIsotopic Mass: 554.046057; (21)Topological Polar Surface Area: 288; (22)Heavy Atom Count: 36; (23)Complexity: 1110.

As to its usage, it is widely applied in pharmaceutics. It could be used to moderate health care-associated pneumonia or often used for the treatment of community-acquired. It could also be used to treat the bacterial meningitis and is usually applied in the treatment of febrile infants who are admitted to the hospital to exclude sepsis. In addition, it is applied in the treatment of typhoid fever , Lyme disease and gonorrhea.

When you are dealing with this chemical, you should be careful. For being a kind of harmful chemical, it may cause damage to health and will cause sensitization by inhalation or by skin contact. Therefore, you should wear suitable gloves. If in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
(2)Isomeric SMILES: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O
(3)InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10 (6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27) (H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
(4)InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	intramuscular	14286ug/kg (14.286mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Allergy. Vol. 55, Pg. 415, 2000.