CAS No.74356-00-6,Disodium (7R)-7-[[4-(carbamoyl-carboxylato-methylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	74356-00-6
Name:	Disodium (7R)-7-[[4-(carbamoyl-carboxylato-methylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Article Data:	2

Formula:	C₁₇H₁₅N₇Na₂O₈S₄
Molecular Weight:	619.592
Synonyms:	Apatef;Cefotan;Cefotetan disodium;Cefotetan sodium;Ceftenon;Cepan Darvilen;YM 09330;Yamatetan;(6R,7S)-4-((2-Carboxy-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)carbamoyl)-1,3-dithietane-D2,a-malonamic Acid Disodium Salt;(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithietane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Disodium Salt;
EINECS:	277-834-9
Boiling Point:	798℃
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
PSA:	331.27000
LogP:	0.27540

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Specification

The Cefotetan disodium, with the CAS registry number 74356-00-6 and EINECS registry number 277-834-9, has the systematic name of disodium (6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 -carboxylate. And the molecular formula of this chemical is C₁₇H₁₅N₇Na₂O₈S₄.

The Cefotetan disodium is a semisynthetic cephamycin antibiotic that is administered intravenously or intramuscularly. And the drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative microorganisms

The physical properties of Cefotetan disodium are as following: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.4; (4)ACD/LogD (pH 7.4): -2.41; (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: 9; (12)Polar Surface Area: 289.56 Å².

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)C3S/C(S3)=C(/C(=O)N)C([O-])=O)CSc4nnnn4C)C([O-])=O
(2)InChI: InChI=1/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1
(3)InChIKey: ZQQALMSFFARWPK-PURSDDKEBK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	> 6gm/kg (6000mg/kg)		Drugs in Japan Vol. -, Pg. 565, 1990.
dog	LD50	oral	> 6gm/kg (6000mg/kg)		Drugs in Japan Vol. -, Pg. 661, 1995.
man	TDLo	intravenous	800mg/kg/4W-I (800mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Annals of Internal Medicine. Vol. 116, Pg. 522, 1992.
man	TDLo	intravenous	814mg/kg/18D- (814mg/kg)	KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"	American Journal of Kidney Diseases. Vol. 16, Pg. 259, 1990.
monkey	LD50	oral	> 6gm/kg (6000mg/kg)		Drugs in Japan Vol. -, Pg. 661, 1995.
mouse	LD50	intraperitoneal	8120mg/kg (8120mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Chemotherapy Vol. 30(Suppl,
mouse	LD50	intravenous	4990mg/kg (4990mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA	Chemotherapy Vol. 30(Suppl,
mouse	LD50	oral	> 10gm/kg (10000mg/kg)		Drugs in Japan Vol. -, Pg. 565, 1990.
mouse	LD50	subcutaneous	> 10gm/kg (10000mg/kg)		Drugs in Japan Vol. -, Pg. 565, 1990.
rabbit	LD50	intravenous	> 6gm/kg (6000mg/kg)		Drugs in Japan Vol. -, Pg. 565, 1990.
rat	LD50	intraperitoneal	8250mg/kg (8250mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Chemotherapy Vol. 30(Suppl,
rat	LD50	intravenous	6790mg/kg (6790mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA	Chemotherapy Vol. 30(Suppl,
rat	LD50	oral	> 10gm/kg (10000mg/kg)		Drugs in Japan Vol. -, Pg. 565, 1990.
rat	LD50	subcutaneous	> 10gm/kg (10000mg/kg)		Drugs in Japan Vol. -, Pg. 565, 1990.