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| CAS No.: | 80214-83-1 |
|---|---|
| Name: | Roxithromycin |
| Article Data: | 3 |
| Molecular Structure: | |
|
|
|
| Formula: | C41H76N2O15 |
| Molecular Weight: | 837.059 |
| Synonyms: | Roxithromycin，Stearyl Glycyrrhetinate;Roxithromycin EP;RU 965;Rulide (TN);Roxithromycinum [Latin];RU 28965;9-(O-((2-Methoxyethoxy)methyl)oxime)erythromycin;Roxithromycin (JP14/USAN);Roxithromycine [French];(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one;Roxitromicina [Spanish];Rulide;Prestwick_1046;Erythromycin, 9-(O-((2-methoxyethoxy)methyl)oxime), (9E)-; |
| EINECS: | 617-007-5 |
| Density: | 1.25 g/cm3 |
| Melting Point: | 111-118 °C |
| Boiling Point: | 864.7 °C at 760 mmHg |
| Flash Point: | 476.7 °C |
| Solubility: | Soluble in water to 18µg/ml |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 26 |
| PSA: | 216.89000 |
| LogP: | 2.20960 |
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- 3970-21-6
2-Methoxyethoxymethyl chloride
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(9-E)-deoxo-9-hydroximinoerythromycin A
- 80214-83-1
roxithromycin
| Conditions | Yield |
|---|---|
| With sodium ethanolate In acetone at 0 - 5℃; for 0.416667h; |
- 80214-83-1
roxithromycin
- 214902-82-6
Decladinoseroxithromycin
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water In methanol at 20℃; for 12h; | 98% |
- 80214-83-1
roxithromycin
| Conditions | Yield |
|---|---|
| With sodium hydroxide; iodine; sodium acetate In methanol; water at 48℃; | 80% |
| With sodium hydroxide; water; iodine; sodium acetate In methanol at 48℃; for 0.5h; | 80% |
| Stage #1: roxithromycin With sodium acetate In methanol; water at 51℃; for 0.1h; Stage #2: With iodine In methanol; water for 0.333333h; Stage #3: With sodium hydroxide In methanol; water at 51℃; for 11.6667h; | 68% |
| Conditions | Yield |
|---|---|
| With dmap In dichloromethane at 20℃; for 72h; Inert atmosphere; | 65% |
- 80214-83-1
roxithromycin
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane; water at 50℃; for 24h; |
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Specification
The IUPAC name of Roxithromycin is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one. With the CAS registry number 80214-83-1, it is also named as Erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime). The product's categories are Antibiotic Explorer; Intermediates & Fine Chemicals; Pharmaceuticals; Veterinary Medicine, Soluble Powder; Peptide Synthesis/Antibiotics. Besides, it is white crystalline powder, which should be stored at 2-8 °C. In addition, its molecular formula is C41H76N2O15 and molecular weight is 837.05.When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
The other characteristics of Roxithromycin can be summarized as:
(1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 17; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 18; (6)Polar Surface Area: 161.89 Å2; (7)Index of Refraction: 1.535; (8)Molar Refractivity: 207.49 cm3; (9)Molar Volume: 666.3 cm3; (10)Polarizability: 82.25×10-24cm3; (11)Surface Tension: 39.7 dyne/cm; (12)Density: 1.25 g/cm3; (13)Flash Point: 476.7 °C; (14)Enthalpy of Vaporization: 142.8 kJ/mol; (15)Boiling Point: 864.7 °C at 760 mmHg; (16)Vapour Pressure: 7.17E-35 mmHg at 25 °C.
Preparation of Roxithromycin:
This chemical can be prepared by erythromycin. The reaction is as follows:
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Uses of Roxithromycin:
This chemical is a semi-synthetic macrolide antibiotic that is used for the treatment of respiratory tract, urinary and soft tissue infections. It can also be used to prevent bacteria from growing, by interfering with their protein synthesis.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C3O[C@H](CC)[C@](O)(C)[C@H](O)[C@H](C(=NOCOCCOC)[C@H](C)C[C@](O)(C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)C)[C@H]3C)C)C
(2)InChI: InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
(3)InChIKey: RXZBMPWDPOLZGW-HITVVWEBBY
The toxicity data of Roxithromycin is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 0.2gm/kg (200mg/kg) | Drugs in Japan Vol. -, Pg. 1471, 1995. | |
| mouse | LD50 | intraperitoneal | 148mg/kg (148mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 33, Pg. 787, 1991. | |
| mouse | LD50 | oral | 665mg/kg (665mg/kg) | Drugs in Japan Vol. -, Pg. 1471, 1995. | |
| rat | LD50 | intraperitoneal | 171mg/kg (171mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 33, Pg. 787, 1991. | |
| rat | LD50 | oral | 830mg/kg (830mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Chemotherapy Vol. 36(Suppl, |