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5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,sodium salt (1:1), (6R,7R)- (62893-20-3)

Identification
Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,sodium salt (1:1), (6R,7R)-
Synonyms:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,monosodium salt, (6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,monosodium salt, [6R-[6a,7b(R*)]]-;Bioperazone;CP 52640-2;Cefobis;Cefogram;Cefomycin;Cefoneg;Cefoperazone sodium;Cefoperazone sodium salt;Cefosint;Dardum;Farecef;Kefazon;Myticef;Novobiocyl;Pathozone;Peracef;Sodium cefoperazone;
CAS:62893-20-3
EINECS: 263-751-5
Molecular Formula: C25H27N9O8S2. Na
Molecular Weight: 667.65
InChI: InChI=1/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1
Molecular Structure: (C25H27N9O8S2.Na) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)car...
Properties
Appearance:Faint beige powder
Specification:

The Cefoperazone Sodium, with the?CAS registry number 62893-20-3, has the IUPAC name of sodium (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. Being a kind of faint beige powder, it is usually used as the raw material and intermediate for the Cephems.

The product categories of this chemical are as follows: Intermediates & Fine Chemicals; Pharmaceuticals; Interferes with Cell Wall SynthesisAntibiotics; Penicillins and Cephalosporins (beta-Lactams); A - KAntibiotics; Antibacterial; Antibiotics A to; Antibiotics A-FAntibiotics; Chemical Structure Class; Mechanism of Action; Spectrum of Activity.

The physical properties of this chemical are as below: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 17; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 245.11; (9)Exact Mass: 667.124345; (10)MonoIsotopic Mass: 667.124345; (11)Topological Polar Surface Area: 274; (12)Heavy Atom Count: 45; (13)Complexity: 1250; (14)Defined Atom StereoCenter Count: 3.

When you are dealing with this chemical, you should be much more cautious. For being a kind of? harmful chemical, it may cause damage to health and may cause sensitisation by inhalation and skin contact. Therefore, you should wear suitable protective clothing and gloves and remember not to breathe dust.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]
(2)Isomeric SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]
(3)InChI: InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1
(4)InChIKey: NCFTXMQPRQZFMZ-WERGMSTESA-M?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 6gm/kg (6000mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

GASTROINTESTINAL: NAUSEA OR VOMITING
Chemotherapy Vol. 28(Suppl,
human TDLo parenteral 622mg/kg/10D- (622mg/kg) GASTROINTESTINAL: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: HEMATURIA

BLOOD: OTHER CHANGES
Southern Medical Journal. Vol. 80, Pg. 1360, 1987.
?
man TDLo intravenous 57mg/kg/4D-I (57mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

KIDNEY, URETER, AND BLADDER: HEMATURIA

BLOOD: HEMORRHAGE
Drug Intelligence and Clinical Pharmacy. Vol. 18, Pg. 314, 1984.
?
man TDLo unreported 229mg/kg/4D-I (229mg/kg) BLOOD: CHANGE IN CLOTTING FACTORS Annals of Internal Medicine. Vol. 102, Pg. 721, 1985.
mouse LD50 intraperitoneal 8200mg/kg (8200mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA Chemotherapy Vol. 28(Suppl,
mouse LD50 intravenous 3840mg/kg (3840mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA Chemotherapy Vol. 28(Suppl,
mouse LD50 oral > 15gm/kg (15000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Chemotherapy Vol. 28(Suppl,
mouse LD50 subcutaneous 13gm/kg (13000mg/kg) ? Drugs in Japan Vol. -, Pg. 663, 1995.
rat LD50 intraperitoneal > 12gm/kg (12000mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

GASTROINTESTINAL: OTHER CHANGES
Chemotherapy Vol. 28(Suppl,
rat LD50 intravenous 4260mg/kg (4260mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA Chemotherapy Vol. 28(Suppl,
rat LD50 oral > 12gm/kg (12000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Chemotherapy Vol. 28(Suppl,
rat LD50 subcutaneous > 12gm/kg (12000mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Chemotherapy Vol. 28(Suppl,
rat LD50 unreported 3200mg/kg (3200mg/kg) ? Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 21, Pg. 356, 1986.
women TDLo intravenous 220mg/kg/5D-I (220mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM LARGE INTESTINE

BLOOD: HEMORRHAGE
Drug Intelligence and Clinical Pharmacy. Vol. 20, Pg. 281, 1986.
?

HS Code: 29419000
Usage:

An antibacterial

Safety Data
Hazard Symbols Xn:Harmful
 

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