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Cemandil sodium salt

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Name

Cemandil sodium salt

EINECS 255-877-4
CAS No. 42540-40-9 Density N/A
PSA 210.04000 LogP -0.41490
Solubility Freely soluble in water. Sparingly soluble in methanol Melting Point 190-193 °C
Formula C19H18N6O6S2. Na Boiling Point N/A
Molecular Weight 512.502 Flash Point N/A
Transport Information N/A Appearance White solid
Safety 26-36 Risk Codes 36/37/38-42/43
Molecular Structure Molecular Structure of 42540-40-9 (Cemandil sodium salt) Hazard Symbols HarmfulXn
Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2R)-(formyloxy)phenylacetyl]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-[[(formyloxy)phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,monosodium salt, [6R-[6a,7b(R*)]]-;Bergacef;Cedol;Cefam;Cefamandole formate sodium;Cefamandole nafate;Cefiran;Cemado;Cemandil;Fado;Kefadol;Kefandol;Lampomandol;Mandokef;Mandolsan;O-Formylcefamandole sodium;Sodium7-(D-2-formyloxy-2-phenylacetamido)-3-(1-methyl-1H-tetrazol-5-ylthiomethyl)-3-cephem-4-carboxylate;Sodium O-formylcefamandole;

Article Data 7

Cemandil sodium salt Specification

The Cefamandole nafate , with cas registry number of 42540-40-9, is a kind of Anti-Bacterial Agents; Anti-Infective Agents; Antibacterial; and Drug / Therapeutic Agent. Its IUPAC name is called sodium (6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate . And its systematic name is Sodium (6R-(6alpha,7beta(R*)))-7-(((formyloxy)phenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate .

Physical properties of Cefamandole nafate are: (1) ACD/LogP: 1.80 ; (2) # of Rule of 5 Violations: 1 ; (3) #H bond acceptors: 12 ; (4) #H bond donors: 2 ; (5) #Freely Rotating Bonds: 9 ; (6) Polar Surface Area: 198.42 Å2.

When you are using this chemical, please be cautious about it as the following:
The Cefamandole nafate is moderately toxic by intravenous route. It is irritating to eyes, respiratory system and skin, and may cause sensitization by inhalation and skin contact. When heated to decomposition, it emits very toxic fumes of NOx, Na2O and SOx. Wear suitable protective clothing before use it. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI:InChI=1/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14+,17-;/m1./s1 ;
(2)Smiles:N12[C@@H]([C@@H](NC([C@H](c3ccccc3)OC=O)=O)C2=O)SCC(=C1C(=O)[O-])CSc1n(nnn1)C.[Na+]

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD intravenous > 1gm/kg (1000mg/kg)   Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
dog LD intravenous > 1gm/kg (1000mg/kg)   Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
man TDLo intravenous 400ug/kg/1W-I (0.4mg/kg) LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" Drug Intelligence and Clinical Pharmacy. Vol. 19, Pg. 553, 1985.
man TDLo unreported 771mg/kg/9D-I (771mg/kg) BLOOD: CHANGE IN CLOTTING FACTORS Archives of Internal Medicine. Vol. 146, Pg. 1125, 1986.
mouse LD50 intravenous 3915mg/kg (3915mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
mouse LD50 subcutaneous 7gm/kg (7000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
rabbit LD50 intravenous > 2gm/kg (2000mg/kg)   Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
rat LD subcutaneous > 5gm/kg (5000mg/kg)   Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
rat LD50 intravenous 2562mg/kg (2562mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of Infectious Diseases. Vol. 137, Pg. S51, 1978.
women TDLo intravenous 240mg/kg/2D-I (240mg/kg) MUSCULOSKELETAL: JOINTS Southern Medical Journal. Vol. 78, Pg. 1268, 1985.
women TDLo unreported 408mg/kg/4D-I (408mg/kg) BLOOD: CHANGE IN CLOTTING FACTORS Archives of Internal Medicine. Vol. 146, Pg. 1125, 1986.

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