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Ampicillin
CAS: 69-53-4 | C16H19N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69-53-4
Molecular Formula:
C16H19N3O4S
Molecular Weight:
349.4120000000001 g/mol
Names and Synonyms:
Ampicillin
Unacim
Hiperbiotico
Britapen
Gobemicina
Cincillin
Reichlin
Amcillin
Omnipe
A-Pen
NSC 528986
Domicillin
Ampitab
Albipen
Dumopen
Amipenix
Bacipen
Ampicilina
Polyflex (antibiotic)
Polyflex
Ampi-kel
Redicilin
Ficillin
Campicillin
Adobacillin
Ponecil
Amipenix S
Marisilan
Tokiocillin
QIDamp
Ampi-Bol
Totacillin
Pentrexyl
Totalciclina
Ampipenin
Ultrabion
Copharcilin
Grampenil
Bonapicillin
P 50
Alpen
Ampisyn
Olin Kid
Synpenin
Roscillin
Amotital
Ampivet
D-(-)-6-(α-Aminophenylacetamido)penicillanic acid
Tolomol
Viccillin S
Semicillin
AY 6108
Penbrock
Wy 5103
Ampicillin anhydrate
6-[D-(-)-2-Amino-2-phenylacetamido]penicillanic acid
D-(-)-Ampicillin
D-Ampicillin
Guicitrina
Ampimed
Amplisom
Ultrabron
Nuvapen
Amfipen
Totapen
Penbristol
Doktacillin
BRL 1341
Britacil
Austrapen
Amplital
Amblosin
Ampicillin A
Penicillin, (aminophenylmethyl)-
Ampicillin acid
Penbritin syrup
Penbritin paediatric
D-(-)-α-Aminopenicillin
D-(-)-α-Aminobenzylpenicillin
Omnipen
Aminobenzylpenicillin
Penicline
Viccillin
Penbritin
Binotal
Ampicillin
6-[D-(-)-α-Aminophenylacetamido]penicillanic acid
(-)-6-(2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(D-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2α,5α,6β(S*)]]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
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
InChI:
InChI=1S/C16H19N3O4S/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 349.41 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C16H19N3O4S/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 None | Legacy Database |
| cas-inchi-key | InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N None | Legacy Database |
| cas-melting-point | 202 °C (decomp) None | Legacy Database |
| cas-name | Ampicillin None | Legacy Database |
| LogP | 1.1584 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 349.4120000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 349.10962708799997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 116.22000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.95000000000006 | RDKit |
