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Cefmetazole

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Name

Cefmetazole

EINECS 260-384-2
CAS No. 56796-20-4 Density 1.75 g/cm3
PSA 239.23000 LogP -0.39952
Solubility Soluble in water Melting Point 163-165oC
Formula C15H17N7O5S3 Boiling Point N/A
Molecular Weight 471.542 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38-42/43
Molecular Structure Molecular Structure of 56796-20-4 (Cefmetazole) Hazard Symbols HarmfulXn
Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,(6R,7S)- (9CI);CS 1170;SKF 83088;U 72791;U 72791a;

Article Data 5

Cefmetazole Specification

The CAS registry number of Cefmetazole is 56796-20-4. Its EINECS registry number is 260-384-2. The IUPAC name is (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. In addition, the molecular formula is C15H17N7O5S3. What's more, it is a cephalosporin antibiotic, usually grouped with the second-generation cephalosporins. It has a high rate of efficacy in many types of infection.

Physical properties about this chemical are: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.84; (4)ACD/LogD (pH 7.4): -2.74; (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: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 219.44 Å2; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 114.46 cm3; (15)Molar Volume: 268.3 cm3; (16)Polarizability: 45.37 ×10-24cm3; (17)Surface Tension: 84.5 dyne/cm; (18)Density: 1.75 g/cm3.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. And it may cause sensitization by inhalation and skin contact. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)CSCC#N)CSc3nnnn3C)C(=O)O
(2)InChI: InChI=1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
(3)InChIKey: SNBUBQHDYVFSQF-HIFRSBDPBM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 10233mg/kg (10233mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 31, Pg. 49, 1979.
mouse LD50 intravenous 8690mg/kg (8690mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 31, Pg. 49, 1979.
mouse LD50 subcutaneous 12190mg/kg (12190mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 31, Pg. 49, 1979.

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