CAS No.5575-21-3,Cephalonium Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5575-21-3
Name:	Cephalonium
Article Data:	5

Formula:	C₂₀H₁₈N₄O₅S₂
Molecular Weight:	458.519
Synonyms:	4-Carbamoyl-1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridiniumhydroxide, inner salt (7CI);Pyridinium,4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,inner salt (9CI);Pyridinium,4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,hydroxide, inner salt, (6R-trans)-;Pyridinium,4-carbamoyl-1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,hydroxide, inner salt (8CI);3-(4-Carbamoylpyridylmethyl)-8-oxo-7-[a-(thien-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid;7-(a-Thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylicacid;Cefalonium;Cepalonium;Cephalonium;Cepravin DC;Cepravin Dry Cow;Pyridinium,4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,inner salt, (6R-trans)-;
EINECS:	226-948-7
Melting Point:	147-150° (dec)
PSA:	190.05000
LogP:	-0.18980

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Specification

The Cephalonium with the CAS number 5575-21-3 is also called Cepravin Dry Cow. The IUPAC name is (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. Its molecular formula is C₂₀H₁₈N₄O₅S₂. The EINECS registry number is 226-948-7.

The properties of the chemical are: (1)ACD/LogP: -3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.21; (4)ACD/LogD (pH 7.4): -3.21; (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: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 155.65 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)Cc3sccc3)C[n+]4ccc(C(=O)N)cc4)C([O-])=O
(2)InChI: InChI=1/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1
(3)InChIKey: FMZXNVLFJHCSAF-DNVCBOLYBF

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	2750mg/kg (2750mg/kg)		Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.