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| CAS No.: | 33075-00-2 |
|---|---|
| Name: | CEFATHIAMIDINE |
| Molecular Structure: | |
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| Formula: | C19H28N4O6S2 |
| Molecular Weight: | 472.587 |
| Synonyms: | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-,(6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-,(6R-trans)-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[2-[(N,N'-diisopropylamidino)thio]acetamido]-3-(hydroxymethyl)-8-oxo-,acetate (ester) (8CI); |
| EINECS: | 278-355-8 |
| Density: | 1.46 g/cm3 |
| PSA: | 188.00000 |
| LogP: | 1.50340 |
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Specification
The IUPAC name of Cefathiamidine is 3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. With the CAS registry number 33075-00-2, it is also named as 7-(alpha-((N,N'-Diisopropylamidino)thio)acetylamino)cephalosporanic acid. The product's classification code is drug / therapeutic agent. Moreover, its molecular formula is C19H28N4O6S2 and its molecular weight is 472.58.
The other characteristics of Cefathiamidine can be summarized as: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.13; (8)ACD/KOC (pH 7.4): 1.44; (9)H bond acceptors: 10; (10)H bond donors: 3; (11)XLogP3: 0.5; (12)Tautomer Count: 4; (13)Exact Mass: 472.145026; (14)MonoIsotopic Mass: 472.145026; (15)Heavy Atom Count: 31; (16)Complexity: 811; (17)Freely Rotating Bonds: 10; (18)Polar Surface Area: 159.42 Å2; (19)Index of Refraction: 1.652; (20)Molar Refractivity: 118.47 cm3; (21)Molar Volume: 323.6 cm3; (22)Polarizability: 46.96×10-24cm3; (23)Surface Tension: 54.8 dyne/cm; (24)Density: 1.45 g/cm3.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2N1/C(=C(\CSC1C2NC(=O)CS/C(=N/C(C)C)NC(C)C)COC(=O)C)C(=O)O
(2)InChI:InChI=1/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)
(3)InChIKey:JYXACOFERDBGGQ-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)
(5)Std. InChIKey:JYXACOFERDBGGQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1260mg/kg (1260mg/kg) | Chinese Medical Journal Vol. 92, Pg. 26, 1979. | |
| mouse | LD50 | intravenous | 720mg/kg (720mg/kg) | Chinese Medical Journal Vol. 92, Pg. 26, 1979. |