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Molecule
Chlortetracycline Hydrochloride
CAS: 64-72-2 · C22H24Cl2N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64-72-2
- Molecular Formula
- C22H24Cl2N2O8
- Molecular Mass
- 515.35 g/mol
Identifiers
CAS Registry Number
64-72-2
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@@](C)(O)[C@H]3C[C@@H]12.Cl
InChI Key
CBHYYLPALVVVEY-MRFRVZCGSA-N
InChI
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1
Names and Synonyms
- Chlortetracycline Hydrochloride Common Name
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)- Synonym
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride Synonym
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4α,4aα,5aα,6β,12aα)]- Synonym
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aS,5aS,6S,12aS)- Synonym
- Aureomycin monohydrochloride Synonym
- Chlortetracycline hydrochloride Synonym
- Chlortetracyclinium chloride Synonym
- Aureocycline Synonym
- Aureomycin hydrochloride Synonym
- Biomycin hydrochloride Synonym
- 7-Chlorotetracycline hydrochloride Synonym
- 7-Chlorotetracycline monohydrochloride Synonym
- Aurofac 100 Synonym
- Aureovit 12C80 Synonym
- Isphamycin Synonym
- Aureociclina Synonym
- Fermycin Soluble Synonym
- NSC 13252 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.35 g/mol | CAS Common Chemistry |
| 515.3460000000002 g/mol | RDKit | |
| 515.346 g/mol | RDKit | |
| 515.34 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=C(Cl)C4C(O)(C)C3CC2C(C1O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBHYYLPALVVVEY-MRFRVZCGSA-N | CAS Common Chemistry |
| Name | Chlortetracycline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 1.9107699999999999 | RDKit |
| 1.9108 | RDKit | |
| Molar Refractivity | 122.96000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 514.090971088 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 = 515.35 g/mol. Edit any field — others recompute live.
