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| CAS No.: | 78439-06-2 |
|---|---|
| Name: | Ceftazidime |
| Molecular Structure: | |
|
|
|
| Formula: | C22H22N6O7S2. 5H2O |
| Molecular Weight: | 636.661 |
| Synonyms: | Pyridinium,1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,inner salt, pentahydrate (9CI);Pyridinium,1-[[7-[[(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,inner salt, pentahydrate, [6R-[6a,7b(Z)]]-;Ceftazidime pentahydrate;Glazidim;Starcef 1; |
| EINECS: | 276-715-9 |
| Melting Point: | >150oC(dec.) |
| Appearance: | white solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 42/43 |
| Safety: | 22-36/37-45-37-24 |
| PSA: | 244.76000 |
| LogP: | -0.38920 |
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Specification
The Ceftazidime pentahydrate, with the CAS registry number 78439-06-2, has the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate pentahydrate. For being a kind of white to cream-colored crystalline powder, it is used as the semisynthetic, broad-spectrum antibacterial derived from cephaloridine and used especially for Pseudomonas and other gram-negative infections in debilitated patients.
The physical properties of this chemical are as follows: (1)ACD/LogP: -2.84; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.22; (4)ACD/LogD (pH 7.4): -3.28; (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: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 199.36; (13)Exact Mass: 636.151962; (14)MonoIsotopic Mass: 636.151962; (15)Topological Polar Surface Area: 250; (16)Complexity: 1020.
When you are dealing with this chemical, you should be much more cautious. For being a kind of harmful chemical, it may cause damage to health and may cause sensitisation by inhalation and skin contact. Therefore, you should wear suitable protective clothing and gloves and try to avoid contacting with skin. And if in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Then do remember not to breathe dust.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=
C4)C(=O)[O-].O.O.O.O.O
(2)Isomeric SMILES: CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O
(3)InChI: InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4,23,24,25,29,31,32,33,34);5*1H2/b26-13+;;;;;/t14-,18-;;;;;/m1...../s1
(4)InChIKey: NMVPEQXCMGEDNH-NLYPMKEPSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 12gm/kg (12000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 1106, 1986. | |
| mouse | LD50 | intravenous | 6300mg/kg (6300mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 1106, 1986. | |
| mouse | LD50 | subcutaneous | 20gm/kg (20000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 1106, 1986. | |
| rat | LD50 | intraperitoneal | 10gm/kg (10000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 1106, 1986. | |
| rat | LD50 | intravenous | 6100mg/kg (6100mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 1106, 1986. | |
| rat | LD50 | subcutaneous | 20gm/kg (20000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 1106, 1986. |