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Ceftriaxone

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Name

Ceftriaxone

EINECS 277-405-6
CAS No. 73384-59-5 Density 1.96 g/cm3
PSA 293.80000 LogP -0.70130
Solubility N/A Melting Point 155 °C
Formula C18H18N8O7S3 Boiling Point N/A
Molecular Weight 554.588 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 22-24-37-45 Risk Codes 42/43
Molecular Structure Molecular Structure of 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) Hazard Symbols HarmfulXn
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;

Article Data 13

Ceftriaxone 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.
 

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