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Name |
Doxycycline hydrochloride |
EINECS | 234-198-7 |
CAS No. | 10592-13-9 | Density | 1.63 g/cm3 |
PSA | 181.62000 | LogP | 1.15470 |
Solubility | H2O: 50 mg/mL, clear, yellow-green | Melting Point |
195-201℃ |
Formula | C22H24N2O8.HCl | Boiling Point | 762.6 °C at 760 mmHg |
Molecular Weight | 480.902 | Flash Point | 415 °C |
Transport Information | N/A | Appearance | White crystalline powder |
Safety | 26-36/37 | Risk Codes | 22-36/37/38 |
Molecular Structure | Hazard Symbols | Xn; Xi | |
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-,monohydrochloride (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-,monohydrochloride, (4S,4aR,5S,5aR,6R,12aS)- (9CI);2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,monohydrochloride, [4S-(4a,4aa,5a,5aa,6a,12aa)]-;2-Naphthacenecarboxamide,4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,hydrochloride (6CI);6-Deoxyoxytetracycline hydrochloride;6-Desoxy-5-hydroxytetracycline hydrochloride;Deoxy-5-hydroxytetracyclinehydrochloride;Deoxyoxytetracycline hydrochloride;Doxylin;Idocyklin;Vibramycin hyclate;Vibramycin hydrochloride;a-6-Deoxy-5-hydroxytetracyclinehydrochloride; |
Article Data | 3 |
1. Introduction of Doxycycline hydrochloride
Doxycycline hydrochloride, with the systematic name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride, is one kind of yellow crystalline powder. What's more, it is a synthetic tetracycline derivative with similar antimicrobial activity. And it is used in some areas for the treatment of chloroquine-resistant falciparum malaria.
2. Properties of Doxycycline hydrochloride
Physical properties about Doxycycline hydrochloride are: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 7; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 181.62 Å2; (10)Flash Point: 421.4 °C; (11)Enthalpy of Vaporization: 118.07 kJ/mol; (12)Boiling Point: 773.2 °C at 760 mmHg; (13)Vapour Pressure: 3.72E-25 mmHg at 25°C.
3. Structure Descriptors of Doxycycline hydrochloride
You could convert the following datas into the molecular structure:
(1)SMILES: Cl.CN(C)[C@@H]3C(\O)=C(\C(N)=O)C(=O)[C@@]4(O)C(/O)=C2/C(=O)c1c(cccc1O)[C@H](C)[C@H]2[C@H](O)[C@@H]34
(2)InChI: InChI=1/C22H24N2O8.ClH/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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1
(3)InChIKey: RUYHIJHUVHIMIR-CVHRZJFOBJ
4. Toxicity of Doxycycline hydrochloride
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | intravenous | > 100mg/kg (100mg/kg) | Drugs in Japan Vol. -, Pg. 840, 1995. | |
dog | LD50 | oral | > 500mg/kg (500mg/kg) | Drugs in Japan Vol. -, Pg. 714, 1990. | |
mouse | LD50 | intraperitoneal | 179mg/kg (179mg/kg) | Drugs in Japan Vol. -, Pg. 714, 1990. | |
mouse | LD50 | intravenous | 201mg/kg (201mg/kg) | Drugs in Japan Vol. -, Pg. 840, 1995. | |
mouse | LD50 | oral | 1890mg/kg (1890mg/kg) | Drugs in Japan Vol. 6, Pg. 505, 1982. | |
mouse | LD50 | subcutaneous | 700mg/kg (700mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 1447, 1980. | |
rat | LD50 | intraperitoneal | 714mg/kg (714mg/kg) | Drugs in Japan Vol. -, Pg. 840, 1995. | |
rat | LD50 | intravenous | 137mg/kg (137mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 1447, 1980. |
rat | LD50 | oral | 1700mg/kg (1700mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 1447, 1980. |
rat | LD50 | subcutaneous | 700mg/kg (700mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 1447, 1980. |