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Demeclocycline hydrochloride

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Name

Demeclocycline hydrochloride

EINECS 200-592-2
CAS No. 64-73-3 Density N/A
PSA 181.62000 LogP 1.76720
Solubility Soluble in water. Melting Point >245 °C (dec.)
Formula C21H22Cl2N2O8 Boiling Point 795.9 °C at 760 mmHg
Molecular Weight 501.32 Flash Point 435.2 °C
Transport Information N/A Appearance Yellow solid
Safety 36/37 Risk Codes 43
Molecular Structure Molecular Structure of 64-73-3 (Demeclocycline hydrochloride) Hazard Symbols IrritantXi
Synonyms

2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-,monohydrochloride (8CI);2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-,monohydrochloride, (4S,4aS,5aS,6S,12aS)- (9CI);2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-,monohydrochloride, [4S-(4a,4aa,5aa,6b,12aa)]-;6-Demethyl-7-chlorotetracyclinehydrochloride;7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamidemonohydrochloride;7-Chloro-6-demethyltetracycline hydrochloride;Clortetrin;Declomycin;Declomycin hydrochloride;Demeclocycline hydrochloride;Demethylchlorotetracycline hydrochloride;Demetraciclina;Detravis;Ledermycinhydrochloride;Meciclin;

 

Demeclocycline hydrochloride Specification

The Demeclocycline hydrochloride, with the CAS registry number 64-73-3, is also known as Demethylchlortetracycline hydrochloride. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 200-592-2. This chemical's molecular formula is C21H22Cl2N2O8 and molecular weight is 501.31398. Its IUPAC name is called (2Z,4S,4αS,5αS,6S,12αS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12α-tetrahydroxy-4α,5,5α,6-tetrahydro-4H-tetracene-1,3,12-trione hydrochloride. This chemical's classification codes are Antibacterial; Drug / Therapeutic Agent; Human Data; Reproductive Effect. Demeclocycline hydrochloride is an antibiotic related to tetracycline and produced by streptomyces aureofaciens. Because it is excreted more slowly than tetracycline, it maintains effective blood levels for longer periods of time.

Physical properties of Demeclocycline hydrochloride: (1)# of Rule of 5 Violations: 3; (2)ACD/LogD (pH 5.5): -4; (3)ACD/LogD (pH 7.4): -4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 10; (9)#H bond donors: 7; (10)#Freely Rotating Bonds: 7; (11)Flash Point: 435.2 °C; (12)Enthalpy of Vaporization: 121.39 kJ/mol; (13)Boiling Point: 795.9 °C at 760 mmHg; (14)Vapour Pressure: 1.02E-26 mmHg at 25°C.

When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes. It may cause sensitisation by skin contact. Whenever you will contact it, please wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
(2)InChI: InChI=1/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1
(3)InChIKey: GVSJQNRGSCOSNJ-KBHRXELFBM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo oral 69mg/kg/4D-I (69mg/kg) KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED

KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION
American Journal of Kidney Diseases. Vol. 5, Pg. 270, 1985.
mouse LD50 intravenous 275mg/kg (275mg/kg)   Archivio Italiano di Scienze Mediche Tropical e di Parassitologia. Italian Archives of the Science of Tropical Medicine and Parasitology. Vol. 43, Pg. 143, 1962.
mouse LD50 oral 2150mg/kg (2150mg/kg)   Drugs in Japan Vol. -, Pg. 704, 1990.
rat LD50 intravenous 94mg/kg (94mg/kg)   Drugs in Japan Vol. -, Pg. 704, 1990.
rat LD50 oral 2372mg/kg (2372mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.

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