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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
Names and Synonyms:
Ampicillin Sodium
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)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, monosodium salt, D-(-)-
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*)]]-
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)-
Ampicillin sodium
Penbritin S
Sodium P-50
Sodium 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Sodium 6-[D-α-aminophenylacetamido]penicillanoate
Sodium ampicillin
Ampicillin sodium salt
Binotal sodium
Sodium D-α-aminobenzylpenicillanate
Sodium binotal
D-α-Aminobenzylpenicillin sodium salt
Polycillin N
Monosodium ampicillin
Ampicillin-Na
Anhypen
Britapen injection
Sodium ampicillinate
Ampicin
Principen N
Omnipen N
Alpen N
Pen A/N
Amcill S
Pentrex
Cilleral
Ampi-Dry 5000
Solampi
Pamecil
Totacillin N
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.40 g/mol | CAS Common Chemistry |
| 372.4020000000001 g/mol | RDKit | |
| 372.099396368 g/mol | RDKit | |
| 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 |
| LogP | 0.7775999999999998 | RDKit |
| Molar Refractivity | 96.70400000000006 | RDKit |
