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Molecule
Dicloxacillin
CAS: 3116-76-5 · C19H17Cl2N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3116-76-5
- Molecular Formula
- C19H17Cl2N3O5S
- Molecular Mass
- 470.33 g/mol
Identifiers
CAS Registry Number
3116-76-5
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChI Key
YFAGHNZHGGCZAX-JKIFEVAISA-N
InChI
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
Names and Synonyms
- Dicloxacillin Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]- Synonym
- (2S,5R,6R)-6-[[[3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- BRL 1702 Synonym
- R 13423 Synonym
- 6-[3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- Dicloxacillin Synonym
- [5-Methyl-3-(2,6-dichlorophenyl)-4-isoxazolylyl]penicillin Synonym
- 3-(2,6-Dichlorophenyl)-5-methyl-4-isooxazolylpenicillin Synonym
- Dicloxacycline Synonym
- [3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl]penicillin Synonym
- Maclicine Synonym
- Stapenor D Synonym
- Staphcillin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.33 g/mol | CAS Common Chemistry |
| 470.33400000000023 g/mol | RDKit | |
| 470.334 g/mol | RDKit | |
| 471.329 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C(Cl)=CC=CC4Cl)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N | CAS Common Chemistry |
| Melting Point | 218 °C (decomp) | CAS Common Chemistry |
| Name | Dicloxacillin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.23 Ų | RDKit |
| LogP | 3.7769200000000023 | RDKit |
| 3.7769 | RDKit | |
| 3.43 | chempirical lib | |
| Molar Refractivity | 113.37760000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 469.026597004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 470.33 g/mol. Edit any field — others recompute live.
