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10592-13-9

Basic Information
CAS No.: 10592-13-9
Name: Doxycycline hydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 10592-13-9 (Doxycycline hydrochloride)
Formula: C22H24N2O8.HCl
Molecular Weight: 480.902
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;
EINECS: 234-198-7
Density: 1.63 g/cm3
Melting Point: 195-201℃
Boiling Point: 762.6 °C at 760 mmHg
Flash Point: 415 °C
Solubility: H2O: 50 mg/mL, clear, yellow-green
Appearance: White crystalline powder
Hazard Symbols: HarmfulXn; IrritantXi
Risk Codes: 22-36/37/38
Safety: 26-36/37
PSA: 181.62000
LogP: 1.15470
Raw Materials
564-25-0
Downstream Products
564-25-0
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    Overview Quick Details CAS No.: 10592-13-9 Other Names: Doxycycline hydrochloride MF: C22H25ClN2O8 EINECS No.: 234-198-7 Place of Origin: Shandong, China (Mainland) Type: Antibiotic and Antimicrobial Agents Grade Standard: Medicine Gra

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    Quick Details CAS No.: 10592-13-9 Other Names: Doxycycline HCl MF: C22H24N2O8.HCL EINECS No.: 234-198-7 Place of Origin: China (Mainland) Type: Antibiotic and Antimicrobial Agents Grade Standard: Medi… Appearance:POWDER Storage:cool and dry

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Specification

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.

5. Safety Information of Doxycycline hydrochloride
When you are using Doxycycline hydrochloride, please be cautious about it as the following:
Doxycycline hydrochloride is harmful if swallowed. It is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable protective clothing and gloves. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.