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| CAS No.: | 64221-86-9 |
|---|---|
| Name: | Imipenem |
| Molecular Structure: | |
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| Formula: | C12H17N3O4S |
| Molecular Weight: | 299.351 |
| Synonyms: | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 6-(1-hydroxyethyl)-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, [5R-[5a,6a(R*)]]-;Imipemide;Imipenem;Imipenen;MK 0787;N-Formimidoylthienamycin;Tienamycin; |
| EINECS: | 264-734-5 |
| Density: | 1.62 g/cm3 |
| Melting Point: | 106-111 °C |
| Boiling Point: | 567.3 °C at 760 mmHg |
| Flash Point: | 296.9 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-27-36/37/39 |
| PSA: | 148.25000 |
| LogP: | 0.18820 |
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Specification
The Imipenem, with the CAS registry number 64221-86-9, has the IUPAC name of (5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid. Its product categories are including Active Pharmaceutical Ingredients.
The physical properties of this chemical are as follows: (1)ACD/LogP: -2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.74; (4)ACD/LogD (pH 7.4): -4.79; (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: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 96.74; (13)Index of Refraction: 1.721; (14)Molar Refractivity: 72.7 cm3; (15)Molar Volume: 183.8 cm3; (16)Polarizability: 28.82 ×10-24 cm3; (17)Surface Tension: 71 dyne/cm; (18)Density: 1.62 g/cm3; (19)Flash Point: 296.9 °C; (20)Enthalpy of Vaporization: 97.84 kJ/mol; (21)Boiling Point: 567.3 °C at 760 mmHg; (22)Vapour Pressure: 3.11E-15 mmHg at 25°C; (23)Exact Mass: 299.093977; (24)MonoIsotopic Mass: 299.093977; (25)Topological Polar Surface Area: 142; (26)Heavy Atom Count: 20; (27)Complexity: 491.
When you are dealing with this chemical, you should be much more cautious. For being among the irritant chemicals, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And take off immediately all contaminated clothing after contacting.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
(2)Isomeric SMILES: C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
(3)InChI: InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7+,9+/m0/s1
(4)InChIKey: ZSKVGTPCRGIANV-LKEWCRSYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 664ug/kg (0.664mg/kg) | Journal of Antibiotics. Vol. 48, Pg. 408, 1995. | |
| mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Chemotherapy Vol. 33(Suppl, |
| mouse | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Chemotherapy Vol. 33(Suppl, |
| rat | LD50 | intravenous | 1972mg/kg (1972mg/kg) | Chemotherapy Vol. 33(Suppl, | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Chemotherapy Vol. 33(Suppl, |
| rat | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Chemotherapy Vol. 33(Suppl, |