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Molecule
Ampicillin Sodium
CAS: 69-52-3 · C16H19N3NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69-52-3
- Molecular Formula
- C16H19N3NaO4S
- Molecular Mass
- 372.40 g/mol
Identifiers
CAS Registry Number
69-52-3
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChI Key
CFOQSNKFOROIKY-YWUHCJSESA-N
InChI
InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/t9-,10-,11+,14-;/m1./s1
Names and Synonyms
- Ampicillin Sodium Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]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-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, monosodium salt, D-(-)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)- Synonym
- Ampicillin sodium Synonym
- Penbritin S Synonym
- Sodium P-50 Synonym
- Sodium 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate Synonym
- Sodium 6-[D-α-aminophenylacetamido]penicillanoate Synonym
- Sodium ampicillin Synonym
- Ampicillin sodium salt Synonym
- Binotal sodium Synonym
- Sodium D-α-aminobenzylpenicillanate Synonym
- Sodium binotal Synonym
- D-α-Aminobenzylpenicillin sodium salt Synonym
- Polycillin N Synonym
- Monosodium ampicillin Synonym
- Ampicillin-Na Synonym
- Anhypen Synonym
- Britapen injection Synonym
- Sodium ampicillinate Synonym
- Ampicin Synonym
- Principen N Synonym
- Omnipen N Synonym
- Alpen N Synonym
- Pen A/N Synonym
- Amcill S Synonym
- Pentrex Synonym
- Cilleral Synonym
- Ampi-Dry 5000 Synonym
- Solampi Synonym
- Pamecil Synonym
- Totacillin N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.40 g/mol | CAS Common Chemistry |
| 372.4020000000001 g/mol | RDKit | |
| 372.402 g/mol | RDKit | |
| 373.403 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/t9-,10-,11+,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CFOQSNKFOROIKY-YWUHCJSESA-N | CAS Common Chemistry |
| Name | Ampicillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.22000000000001 Ų | RDKit |
| 116.22 Ų | RDKit | |
| LogP | 0.7775999999999998 | RDKit |
| 0.7776 | RDKit | |
| Molar Refractivity | 96.70400000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 372.099396368 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 |
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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 = 372.40 g/mol. Edit any field — others recompute live.
