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Doxycycline
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Name

Doxycycline

 EINECS 209-271-1
CAS No. 564-25-0 Density 1.63 g/cm3
PSA 181.62000 LogP 0.35270
Solubility 630 mg/L at 25 °C in water Melting Point 206-209 °C
Formula C22H24N2O8 Boiling Point 685.2 °C at 760 mmHg
Molecular Weight 444.441 Flash Point 368.2 °C
Transport Information N/A Appearance yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 564-25-0 (Doxycycline) Hazard Symbols N/A
Synonyms

2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-(6CI,8CI);2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,[4S-(4a,4aa,5a,5aa,6a,12aa)]-;4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide;5-Hydroxy-a-6-deoxytetracycline;6-Deoxy-5-hydroxytetracycline;6-Deoxyoxytetracycline;Dentistar;Deoxymykoin;Dotur;Doximal;Doxinyl;Doxivetin;Doxy RW;Doxy-Gel;Doxycen;Doxycycline;GS 3065;Hydramycin;Liviatin;Medeomycin;Monodox;Oxytetracycline, 6-deoxy-;Pulmodox;Ronaxan;Tolexine;Unidox;Vibramycin;Vibramycine;Vibraveineuse;a-6-Deoxy-5-hydroxytetracycline;a-Doxycycline;

Article Data 9

Doxycycline Synthetic route

3963-95-9

methacycline hydrochloride

A

564-25-0

doxycycline

B

3219-99-6

6-epidoxycycline

Conditions
ConditionsYield
With hydrogen; closo-3,3-(η2,η3-C7H7CH2)-3,1,2-RhC2B9H11 In methanol at 43℃; under 76000 Torr; for 4h;A 95.5%
B 2%
With hydrogen; rhodium-carborane complex B In methanol at 100℃; under 76000 Torr; for 4h;A 41%
B 52.5%
With hydrogen; In methanol at 60℃; under 76000 Torr; for 4h;A 96 % Chromat.
B 2.5 % Chromat.
With hydrogen; In methanol at 60℃; under 76000 Torr; for 4h; Yield given. Yields of byproduct given;
With hydrogen; closo-(ϖ-cyclodienyl)rhodacarborane In methanol at 60℃; under 76000 Torr; for 4h; Product distribution; various catalyst;A 96 % Chromat.
B 2.5 % Chromat.

C37H34N2O10

564-25-0

doxycycline

Conditions
ConditionsYield
With hydrogen; palladium In tetrahydrofuran; methanol at 23℃; under 760.051 Torr; for 2h;
10592-13-9, 41411-66-9, 564-25-0

doxycycline hydrochloride

564-25-0

doxycycline

Conditions
ConditionsYield
With sodium hydroxide In water at 90℃;

C22H21ClN2O8

564-25-0

doxycycline

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In methanol; water at 45 - 65℃; under 2625.26 - 3375.34 Torr; Pressure; Inert atmosphere;
564-25-0

doxycycline

10592-13-9, 41411-66-9, 564-25-0

doxycycline hydrochloride

Conditions
ConditionsYield
With hydrogenchloride In methanol; water90%
564-25-0

doxycycline

76-05-1

trifluoroacetic acid

[4S-(4α, 12aα)]-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-9-iodo-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxamide trifluoroacetate

Conditions
ConditionsYield
With N-iodo-succinimide at 20℃; for 5h;80%
564-25-0

doxycycline

C22H22N2O8

Conditions
ConditionsYield
With mercury(II) diacetate In N,N-dimethyl-formamide at 20℃; for 6h; Molecular sieve;76%
564-25-0

doxycycline

1381789-22-5

doxycycline-5-nitrate

Conditions
ConditionsYield
With acetic anhydride; copper(II) nitrate In tetrahydrofuran at -10 - 20℃; for 5h;44%
With acetic anhydride; copper(II) nitrate In tetrahydrofuran at 20℃; for 2h;44%
20830-49-3

bis-(2-nitryloxy-ethyl)-amine

564-25-0

doxycycline

75-07-0

acetaldehyde

1381789-28-1

amido-N-[bis-(β-nitrooxyethyl)aminoethyl]-α-6-deoxy-5-oxytetracycline

Conditions
ConditionsYield
In tetrahydrofuran for 4h; Inert atmosphere; Reflux;35%
In tetrahydrofuran for 4h; Reflux; Inert atmosphere;35%
50-00-0

formaldehyd

564-25-0

doxycycline

104963-85-1

4-nitrooxypiperidine

1381789-24-7

amido-N-[4-nitrooxypiperidinomethyl]-α-6-deoxy-5-oxytetracycline

Conditions
ConditionsYield
In tetrahydrofuran for 4h; Inert atmosphere; Reflux;32%
In tetrahydrofuran for 4h; Reflux; Inert atmosphere;32%

Doxycycline Consensus Reports

EPA Genetic Toxicology Program.

Doxycycline Specification

The IUPAC name of Doxycycline is (2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione. With the CAS registry number 564-25-0, it is also named as 5-Hydroxy-alpha-6-deoxytetracycline. The product's categories are Fungicide; Intermediates & Fine Chemicals; Pharmaceuticals, and the other registry numbers are 10597-92-9; 7164-70-7; 7264-10-0. Besides, it is yellow solid, which should be stored in . In addition, its molecular formula is C22H24N2O8 and molecular weight is 444.44.

The other characteristics of this product can be summarized as: (1)EINECS: 209-271-1; (2)ACD/LogP: 1.36; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 0.08; (5)ACD/LogD (pH 7.4): -1.53; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 6.82; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 10; (11)#H bond donors: 7; (12)#Freely Rotating Bonds: 7; (13)Index of Refraction: 1.737; (14)Molar Refractivity: 109.03 cm3; (15)Molar Volume: 271.1 cm3; (16)Surface Tension: 99.2 dyne/cm; (17)Density: 1.63 g/cm3; (18)Flash Point: 368.2 °C; (19)Melting Point: 206-209°C; (20)Enthalpy of Vaporization: 105.53 kJ/mol; (21)Boiling Point: 685.2 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-19 mmHg at 25 °C; (23)Water Solubility: 630 mg/L at 25 °C.

Uses of :  this chemical is often used for the treatment of chronic prostatitis, sinusitis, syphilis, chlamydia, pelvic inflammatory disease, acne, rosacea, and Rickettsial infections. It is also used in prophylaxis against malaria. Moreover, it can be used in the treatment and prophylaxis of Bacillus anthracis. And it can be used to treat Lyme disease and Yersinia pestis. Besides, this product has been used to reduce transmission of the disease by killing the symbiotic Wolbachia bacteria. It is an inhibitor of matrix metalloproteases used in various experimental systems for this purpose at subantimicrobial doses.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C3/C(=C(/O)N)C(=O)[C@@]4(O)C(=O)\C2=C(/O)c1c(cccc1O)[C@@H]([C@H]2[C@H](O)[C@H]4[C@@H]3N(C)C)C
(2)InChI: InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3/b21-13-/t7-,10+,14+,15-,17-,22-/m0/s1
(3)InChIKey: UEVKMCOZLJYVNG-NMMSOKQRBG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous > 100mg/kg (100mg/kg)   Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 305, 1979.
dog LD50 oral > 500mg/kg (500mg/kg)   Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 305, 1979.
mouse LD50 intraperitoneal 410mg/kg (410mg/kg)   Giornale Italiano di Chemioterapia. Italian Journal of Chemotherapy. Vol. 17, Pg. 276, 1970.
mouse LD50 intravenous 241mg/kg (241mg/kg)   Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 305, 1979.
mouse LD50 oral 1870mg/kg (1870mg/kg)   Giornale Italiano di Chemioterapia. Italian Journal of Chemotherapy. Vol. 17, Pg. 276, 1970.
rat LD50 intraperitoneal 378mg/kg (378mg/kg)   Therapie. Vol. 23, Pg. 575, 1968.
rat LD50 intravenous 228mg/kg (228mg/kg)   Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 305, 1979.
rat LD50 oral > 2gm/kg (2000mg/kg)   Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 305, 1979.
women TDLo oral 68mg/kg/24D-I (68mg/kg) MUSCULOSKELETAL: JOINTS Postgraduate Medical Journal. Vol. 67, Pg. 313, 1991.

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