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Doxycycline Hydrochloride
CAS: 100929-47-3 | C22H25ClN2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100929-47-3
- Molecular Formula
- C22H25ClN2O8
- Molecular Mass
- 480.90 g/mol
Identifiers
CAS Registry Number
100929-47-3
SMILES
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=N)O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
InChI Key
RUYHIJHUVHIMIR-CVHRZJFOSA-N
InChI
InChI=1S/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
Names and Synonyms
- Doxycycline Hydrochloride Common Name
- 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 (1:1), (4S,4aR,5S,5aR,6R,12aS)- Synonym
- 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 Synonym
- 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-(4α,4aα,5α,5aα,6α,12aα)]- Synonym
- 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 Synonym
- 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)- Synonym
- Deoxy-5-hydroxytetracycline hydrochloride Synonym
- Doxycycline hydrochloride Synonym
- Deoxyoxytetracycline hydrochloride Synonym
- 6-Deoxyoxytetracycline hydrochloride Synonym
- α-6-Deoxy-5-hydroxytetracycline hydrochloride Synonym
- Doxylin Synonym
- Vibramycin hyclate Synonym
- Vibramycin hydrochloride Synonym
- Idocyklin Synonym
- 6-Desoxy-5-hydroxytetracycline hydrochloride Synonym
- Farcodoxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.90 g/mol | CAS Common Chemistry |
| 480.9010000000001 g/mol | RDKit | |
| 480.901 g/mol | RDKit | |
| 480.898 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(C)C3C(O)C2C(C1O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=RUYHIJHUVHIMIR-CVHRZJFOSA-N | CAS Common Chemistry |
| Name | Doxycycline 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 |
| 182.61 Ų | RDKit | |
| 170.53 Ų | chempirical lib | |
| LogP | 1.12417 | RDKit |
| 1.1242 | RDKit | |
| Molar Refractivity | 118.18400000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 480.12994344000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
External Resources
Related
Related molecules
Other compounds with formula C22H25ClN2O8.
