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Molecule
Minocycline Hydrochloride
CAS: 13614-98-7 · C23H28ClN3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13614-98-7
- Molecular Formula
- C23H28ClN3O7
- Molecular Mass
- 493.94 g/mol
Identifiers
CAS Registry Number
13614-98-7
SMILES
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=N)O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl
InChI Key
GLMUAFMGXXHGLU-VQAITOIOSA-N
InChI
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
Names and Synonyms
- Minocycline Hydrochloride Common Name
- Vectrin Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aR,12aS)- Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, monohydrochloride Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, monohydrochloride, [4S-(4α,4aα,5aα,12aα)]- Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, monohydrochloride, (4S,4aS,5aR,12aS)- Synonym
- Minocycline hydrochloride Synonym
- Minocin Synonym
- Minocycline chloride Synonym
- Periocline Synonym
- Klinomycin Synonym
- Minomycin Synonym
- NSC 141993 Synonym
- Acnez Synonym
- Periofeel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 493.94 g/mol | CAS Common Chemistry |
| 493.94400000000013 g/mol | RDKit | |
| 493.944 g/mol | RDKit | |
| 493.941 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=C(C4CC3CC2C(C1O)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLMUAFMGXXHGLU-VQAITOIOSA-N | CAS Common Chemistry |
| Melting Point | 155-161 °C (decomp) | CAS Common Chemistry |
| Name | Minocycline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 165.61999999999998 Ų | RDKit |
| 165.62 Ų | RDKit | |
| 153.31 Ų | chempirical lib | |
| LogP | 1.6583700000000003 | RDKit |
| 1.6584 | RDKit | |
| Molar Refractivity | 126.41020000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 493.1615779159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 493.94 g/mol. Edit any field — others recompute live.
