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Molecule
Sodium Nafcillin Monohydrate
CAS: 7177-50-6 · C21H24N2NaO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7177-50-6
- Molecular Formula
- C21H24N2NaO6S
- Molecular Mass
- 455.49 g/mol
Identifiers
CAS Registry Number
7177-50-6
SMILES
CCOc1ccc2ccccc2c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChI Key
RKBDQTFFBRQMPN-KMFBOIRUSA-N
InChI
InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/t15-,16+,19-;;/m1../s1
Names and Synonyms
- Sodium Nafcillin Monohydrate Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2-ethoxy-1-naphthalenyl)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-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2-ethoxy-1-naphthalenyl)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-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S,5R,6R)- Synonym
- Sodium nafcillin monohydrate Synonym
- Sodium 6-(2-ethoxy-1-naphthamido)penicillanate monohydrate Synonym
- Nafcillin sodium hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.49 g/mol | CAS Common Chemistry |
| 455.48800000000017 g/mol | RDKit | |
| 455.488 g/mol | RDKit | |
| 456.489 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C3=C(OCC)C=CC=4C=CC=CC43)C2SC1(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/t15-,16+,19-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKBDQTFFBRQMPN-KMFBOIRUSA-N | CAS Common Chemistry |
| Name | Sodium nafcillin monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 130.93 Ų | RDKit |
| 133.73 Ų | chempirical lib | |
| LogP | 1.8530999999999995 | RDKit |
| 1.8531 | RDKit | |
| Molar Refractivity | 121.16640000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 455.125276768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 455.49 g/mol. Edit any field — others recompute live.
