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| CAS No.: | 4697-36-3 |
|---|---|
| Name: | CARBENICILLIN |
| Molecular Structure: | |
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| Formula: | C17H18N2O6S |
| Molecular Weight: | 378.406 |
| Synonyms: | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-(2a,5a,6b)]-;Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenyl-(7CI,8CI);(a-Carboxybenzyl)penicillin;6-(a-Carboxyphenylacetamido)penicillanicacid;Carbenicillin;Carboxybenzylpenicillin;Carboxybenzylpenicillin acid;Pyocianil; |
| EINECS: | 225-171-0 |
| Density: | 1.53 g/cm3 |
| Boiling Point: | 737.8 °C at 760 mmHg |
| Flash Point: | 400 °C |
| Solubility: | 451 mg/L at 25 °C |
| Appearance: | yellowish powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 10-42/43 |
| Safety: | 36/37 |
| Transport Information: | UN 1170 |
| PSA: | 149.31000 |
| LogP: | 0.81530 |
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Specification
This chemical is called 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, and it can also be named as Carbenicillin. With the molecular formula of C17H18N2O6S, its molecular weight is 378.40. The CAS registry number of this chemical is 4697-36-3. Additionally, its classification codes are Anti-Bacterial Agents; Anti-Infective Agents; Drug / Therapeutic Agent; Mutation data. It should be stored at the temperature of -20°C.
Other characteristics of the 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- can be summarised as followings: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.7; (4)ACD/LogD (pH 7.4): -3.74; (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: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 118.52 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 92.6 cm3; (15)Molar Volume: 246.1 cm3; (16)Polarizability: 36.71×10-24cm3; (17)Surface Tension: 79.5 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 400 °C; (20)Enthalpy of Vaporization: 112.96 kJ/mol; (21)Boiling Point: 737.8 °C at 760 mmHg; (22)Vapour Pressure: 7.42E-23 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is flammable. It may cause sensitization by inhalation and skin contact. Please wear suitable protective clothing and gloves if you use it.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(c1ccccc1)C(=O)O)[C@H]3SC2(C)C
2.InChI: InChI=1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
3.InChIKey: FPPNZSSZRUTDAP-UWFZAAFLBI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 2363mg/kg (2363mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Antibiotiki. Vol. 29, Pg. 361, 1984. Link to PubMed |