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113981-44-5

Basic Information
CAS No.: 113981-44-5
Name: Cefozopran hydrochloride
Article Data: 2
Molecular Structure:
Molecular Structure of 113981-44-5 (Cefozopran hydrochloride)
Formula: C19H18ClN9O5S2
Molecular Weight: 551.994
Synonyms: Imidazo[1,2-b]pyridazinium,1-[[(6R,7R)-7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,chloride (9CI);Imidazo[1,2-b]pyridazinium,1-[[7-[[(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,chloride, [6R-[6a,7b(Z)]]-;Cefozopran monohydrochloride;Firstcin;1-{[(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1H-imidazo[1,2-b]pyridazin-4-ium chloride;Imidazo[1,2-b]pyridazinium,1-[[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,chloride (1:1);
EINECS: 1806241-263-5
PSA: 234.82000
LogP: -3.24120
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Specification

1. Introduction of Cefozopran hydrochloride
Cefozopran hydrochloride is one kind of white or almost white crystalline powder. The systematic name of it is 1-{[(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1H-imidazo[1,2-b]pyridazin-4-ium chloride. It belongs to the product categories of Cefozopran Hydrochloride and its intermediates.

2. Properties of Cefozopran hydrochloride
Physical properties about Cefozopran hydrochloride are:
(1)H-Bond Donor: 3; (2)H-Bond Acceptor: 12; (3)Rotatable Bond Count: 6; (4)Tautomer Count: 25; (5)Exact Mass: 551.056084; (6)MonoIsotopic Mass: 551.056084; (7)Topological Polar Surface Area: 238; (8)Heavy Atom Count: 36; (9)Formal Charge: 0; (10)Complexity: 960; (11)Isotope Atom Count: 0; (12)Defined Atom Stereocenter Count: 2; (13)Undefined Atom Stereocenter Count: 0; (14)Defined Bond Stereocenter Count: 1; (15)Undefined Bond Stereocenter Count: 0; (16)Covalently-Bonded Unit Count: 2; (17))#Freely Rotating Bonds: 7; (18)Polar Surface Area: 192.99 Å2.

3. Structure Descriptors of Cefozopran hydrochloride
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC)/c3nc(sn3)N)Cn5c4cccn[n+]4cc5)C(=O)O
(2)InChI: InChI=1/C19H17N9O5S2.ClH/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27;/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32);1H/b24-11-;/t12-,17-;/m1./s1
(3)InChIKey: NTJHUKMPVIFDNY-XFDPNJHTBZ

4. Uses of Cefozopran hydrochloride
Cefozopran hydrochloride is an antibacterial agents. It can be used in the treatment of the infections caused by sensitive bacteria. In addition, it can adapt to for sepsis, trauma, wound infection, and the G+ and G- and pseudomonas aeruginosa caused by all kinds of infection.