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Molecule
Sodium Dicloxacillin Monohydrate
CAS: 13412-64-1 · C19H19Cl2N3NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13412-64-1
- Molecular Formula
- C19H19Cl2N3NaO6S
- Molecular Mass
- 511.34 g/mol
Identifiers
CAS Registry Number
13412-64-1
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChI Key
QBFCIKYALGTFHK-VICXVTCVSA-N
InChI
InChI=1S/C19H17Cl2N3O5S.Na.H2O/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);;1H2/t13-,14+,17-;;/m1../s1
Names and Synonyms
- Sodium Dicloxacillin Monohydrate 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-, sodium salt, hydrate (1:1:1), (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-, monosodium salt, monohydrate 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-, monosodium salt, monohydrate, [2S-(2α,5α,6β)]- 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-, monosodium salt, monohydrate, (2S,5R,6R)- Synonym
- P 1011 Synonym
- 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium salt monohydrate Synonym
- Sodium dicloxacillin hydrate Synonym
- Sodium dicloxacillin monohydrate Synonym
- Dicloxacillin sodium hydrate Synonym
- Dicloxacillin sodium salt hydrate Synonym
- Dicloxacillin sodium monohydrate Synonym
- Dichlorstapenor sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 511.34 g/mol | CAS Common Chemistry |
| 511.3390000000003 g/mol | RDKit | |
| 511.339 g/mol | RDKit | |
| 513.342 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C(Cl)=CC=CC4Cl)C2SC1(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl2N3O5S.Na.H2O/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);;1H2/t13-,14+,17-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QBFCIKYALGTFHK-VICXVTCVSA-N | CAS Common Chemistry |
| Name | Sodium dicloxacillin monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 147.73000000000002 Ų | RDKit |
| 147.73 Ų | RDKit | |
| 146.09 Ų | chempirical lib | |
| LogP | 2.5714200000000016 | RDKit |
| 2.5714 | RDKit | |
| Molar Refractivity | 122.74540000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 510.026930968 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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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.
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MW = 511.34 g/mol. Edit any field — others recompute live.
