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Basic Information

Molecular Structure:
CAS No.:	564-25-0
Name:	Doxycycline
Article Data:	9

Formula:	C₂₂H₂₄N₂O₈
Molecular Weight:	444.441
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;
EINECS:	209-271-1
Density:	1.63 g/cm³
Melting Point:	206-209 °C
Boiling Point:	685.2 °C at 760 mmHg
Flash Point:	368.2 °C
Solubility:	630 mg/L at 25 °C in water
Appearance:	yellow solid
PSA:	181.62000
LogP:	0.35270

Synthetic route

: 3963-95-9
methacycline hydrochloride

A: 564-25-0
doxycycline

B: 3219-99-6
6-epidoxycycline

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium hydroxide In water at 90℃;

: C22H21ClN2O8

: 564-25-0
doxycycline

Conditions

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride In methanol; water	90%

: 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

Conditions	Yield
With N-iodo-succinimide at 20℃; for 5h;	80%

: 564-25-0
doxycycline

: C22H22N2O8

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In tetrahydrofuran for 4h; Inert atmosphere; Reflux;	35%
In tetrahydrofuran for 4h; Reflux; Inert atmosphere;	35%

...Expand

: 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

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

...Expand

Raw Materials

Downstream Products

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Consensus Reports

EPA Genetic Toxicology Program.

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.