CAS No.80214-83-1,Roxithromycin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80214-83-1
Name:	Roxithromycin
Article Data:	3

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

Synthetic route

: 3970-21-6
2-Methoxyethoxymethyl chloride

: 13127-18-9
(9-E)-deoxo-9-hydroximinoerythromycin A

: 80214-83-1
roxithromycin

Conditions

Conditions	Yield
With sodium ethanolate In acetone at 0 - 5℃; for 0.416667h;

: 80214-83-1
roxithromycin

: 214902-82-6
Decladinoseroxithromycin

Conditions

Conditions	Yield
With hydrogenchloride; water In methanol at 20℃; for 12h;	98%

: 80214-83-1
roxithromycin

: (E)-N-Demethylroxithromycin

Conditions

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%

: 108-30-5
succinic acid anhydride

: 80214-83-1
roxithromycin

: C45H80N2O18

Conditions

Conditions	Yield
With dmap In dichloromethane at 20℃; for 72h; Inert atmosphere;	65%

: 80214-83-1
roxithromycin

: C25H47NO10

Conditions

Conditions	Yield
With hydrogenchloride In dichloromethane; water at 50℃; for 24h;

Raw Materials

3970-21-6

13127-18-9

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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:

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,