Back to Search
Ampicillin Trihydrate
CAS: 7177-48-2 | C16H25N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7177-48-2
Molecular Formula:
C16H25N3O7S
Molecular Mass:
403.46 g/mol
Names and Synonyms:
Ampicillin Trihydrate
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, hydrate (1:3), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, trihydrate, D-(-)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, trihydrate, [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-, trihydrate, (2S,5R,6R)-
Ampicillin trihydrate
Polycillin
[D-(-)-α-Aminobenzyl]penicillin trihydrate
α-Aminobenzylpenicillin trihydrate
Aminobenzylpenicillin trihydrate
Principen
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.O.O.O
InChI:
InChI=1S/C16H19N3O4S.3H2O/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);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
Key Properties
Melting Point
198 °C
CAS Common Chemistry
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 | 403.46 g/mol | CAS Common Chemistry |
| 403.4570000000002 g/mol | RDKit | |
| 403.1413211399999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O4S.3H2O/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);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RXDALBZNGVATNY-CWLIKTDRSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | Ampicillin trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 210.72000000000003 Ų | RDKit |
| LogP | -1.3156999999999992 | RDKit |
| Molar Refractivity | 101.79140000000005 | RDKit |
