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Demeclocycline Hydrochloride
CAS: 64-73-3 | C21H22Cl2N2O8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
64-73-3
Molecular Formula:
C21H22Cl2N2O8
Molecular Mass:
501.32 g/mol
Names and Synonyms:
Demeclocycline Hydrochloride
2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-
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
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-(4α,4aα,5aα,6β,12aα)]-
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)-
7-Chloro-6-demethyltetracycline hydrochloride
7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride
Declomycin hydrochloride
Demeclocycline hydrochloride
Demethylchlorotetracycline hydrochloride
Ledermycin hydrochloride
6-Demethyl-7-chlorotetracycline hydrochloride
Declomycin
Meciclin
Detravis
Demetraciclina
Clortetrin
Identifiers:
SMILES:
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChI:
InChI=1S/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.32 g/mol | CAS Common Chemistry |
| 501.31900000000013 g/mol | RDKit | |
| 500.07532102399995 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=C(Cl)C4C(O)C3CC2C(C1O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=GVSJQNRGSCOSNJ-KBHRXELFSA-N | CAS Common Chemistry |
| Name | Demeclocycline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 182.60999999999999 Ų | RDKit |
| LogP | 1.7366699999999997 | RDKit |
| Molar Refractivity | 118.34900000000002 | RDKit |
