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Molecule
Nafcillin Sodium
CAS: 985-16-0 · C21H22N2NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 985-16-0
- Molecular Formula
- C21H22N2NaO5S
- Molecular Mass
- 437.47 g/mol
Identifiers
CAS Registry Number
985-16-0
SMILES
CCOc1ccc2ccccc2c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
InChI Key
FZWUJBMAAITKNH-FRFVDRIFSA-N
InChI
InChI=1S/C21H22N2O5S.Na/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);/t15-,16+,19-;/m1./s1
Names and Synonyms
- Nafcillin Sodium Common Name
- 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 (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 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, [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, (2S,5R,6R)- Synonym
- Wy 3277 Synonym
- Nafcillin sodium Synonym
- Nafcillin sodium salt Synonym
- Sodium 6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate Synonym
- Sodium 6-(2-ethoxy-1-naphthamido)penicillanate Synonym
- Sodium nafcillin Synonym
- Unipen Synonym
- BRL 1383 Synonym
- 6-(2-Ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium salt Synonym
- 6-(2-Ethoxy-1-naphthamido)penicillin sodium salt Synonym
- Naftopen Synonym
- Naphthicillin Synonym
- Nafcil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.47 g/mol | CAS Common Chemistry |
| 437.4730000000001 g/mol | RDKit | |
| 437.473 g/mol | RDKit | |
| 438.474 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 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O5S.Na/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);/t15-,16+,19-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FZWUJBMAAITKNH-FRFVDRIFSA-N | CAS Common Chemistry |
| Name | Nafcillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.43 Ų | RDKit |
| LogP | 2.6778000000000004 | RDKit |
| 2.6778 | RDKit | |
| Molar Refractivity | 117.55260000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 437.114712084 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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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 437.47 g/mol. Edit any field — others recompute live.
