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CAS No.: | 53994-73-3 |
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Name: | Cefaclor |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C15H14ClN3O4S |
Molecular Weight: | 367.813 |
Synonyms: | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-[6a,7b(R*)]]-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)- (9CI);7-(D-2-Amino-2-phenylacetamido)-3-chloro-3-cephem-4-carboxylic acid;Alfacet;Ceclor;Distaclor;Kefral;Lilly 99638;3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid;Raniclor;S 6472; |
EINECS: | 258-909-5 |
Density: | 1.624 g/cm3 |
Boiling Point: | 713.395 °C at 760 mmHg |
Flash Point: | 385.248 °C |
Solubility: | Soluble in water, insoluble in methanol, chloroform, benzene. |
Appearance: | white crystalline solid |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 42/43 |
Safety: | 22-36/37-45 |
PSA: | 138.03000 |
LogP: | 1.65040 |
The Cefaclor, with the CAS registry number 53994-73-3, is also known as 3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid. It belongs to the product categories of A - KAntibiotics; Antibacterial; Antibiotics A to; Antibiotics A-F Antibiotics; Chemical Structure Class; Interferes with Cell Wall Synthesis Antibiotics; Mechanism of Action; Penicillins and Cephalosporins (beta-Lactams); Spectrum of Activity. Its EINECS number is 258-909-5. This chemical's molecular formula is C15H14ClN3O4S and molecular weight is 367.81. What's more, its systematic name is (6R,7R)-7-{[(2R)-2-Amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. Its classification codes are: (1)Anti-Bacterial Agents; (2)Anti-Infective Agents; (3)Drug / Therapeutic Agent; (4)Human Data; (5)Reproductive Effect. This chemical should be sealed and stored in a cool and dry place. It can be prepared by p-Nitrobenzyl-7-amino-3-chloro-3-cephalosporin-4-carboxylic acid ester, ozone, thionyl chloride, 2-aminophenylacetic acid. This substance is a antibiotics. It has antibacterial effect stronger than cephalosporins hydroxyl ampicillin. It is mainly used for urinary tract infection, upper respiratory tract infection, and facial skin soft tissue infection such as infection.
Physical properties of Cefaclor are: (1)ACD/LogP: 0.137; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.38; (4)ACD/LogD (pH 7.4): -3.01; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 138.03 Å2; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 89.62 cm3; (15)Molar Volume: 226.483 cm3; (16)Polarizability: 35.528×10-24cm3; (17)Surface Tension: 84.9 dyne/cm; (18)Density: 1.624 g/cm3; (19)Flash Point: 385.248 °C; (20)Enthalpy of Vaporization: 109.494 kJ/mol; (21)Boiling Point: 713.395 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause sensitisation by inhalation and skin contact. You should not breathe dust. When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
(2)Std. InChI: InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
(3)Std. InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
child | TDLo | oral | 131mg/kg/7D-I (131mg/kg) | MUSCULOSKELETAL: JOINTS SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Canadian Medical Association Journal. Vol. 126, Pg. 1032, 1982. |
infant | TDLo | oral | 525mg/kg/7D-I (525mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Canadian Medical Association Journal. Vol. 126, Pg. 1032, 1982. |
mouse | LD50 | intraperitoneal | 1227mg/kg (1227mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Chemotherapy Vol. 27(Suppl, |
mouse | LD50 | oral | > 20gm/kg (20000mg/kg) | Chemotherapy Vol. 27(Suppl, | |
mouse | LD50 | oral | > 20gm/kg (20000mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: ATAXIA | Chemotherapy Vol. 27(Suppl, |
mouse | LD50 | subcutaneous | 4180mg/kg (4180mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Chemotherapy Vol. 27(Suppl, |
rat | LD50 | intraperitoneal | 1259mg/kg (1259mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Chemotherapy Vol. 27(Suppl, |
rat | LD50 | oral | > 20gm/kg (20000mg/kg) | Chemotherapy Vol. 27(Suppl, | |
rat | LD50 | oral | > 20gm/kg (20000mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: ATAXIA | Chemotherapy Vol. 27(Suppl, |
rat | LD50 | subcutaneous | 4838mg/kg (4838mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Chemotherapy Vol. 27(Suppl, |