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Molecule
Ampicillin Trihydrate
CAS: 7177-48-2 · C16H25N3O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7177-48-2
- Molecular Formula
- C16H25N3O7S
- Molecular Mass
- 403.46 g/mol
Identifiers
CAS Registry Number
7177-48-2
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 Key
RXDALBZNGVATNY-CWLIKTDRSA-N
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
Names and Synonyms
- Ampicillin Trihydrate Synonym
- 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)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, trihydrate, D-(-)- Synonym
- 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*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)- Synonym
- Ampicillin trihydrate Synonym
- Polycillin Synonym
- [D-(-)-α-Aminobenzyl]penicillin trihydrate Synonym
- α-Aminobenzylpenicillin trihydrate Synonym
- Aminobenzylpenicillin trihydrate Synonym
- Principen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.46 g/mol | CAS Common Chemistry |
| 403.4570000000002 g/mol | RDKit | |
| 403.457 g/mol | RDKit | |
| 403.45 g/mol | chempirical lib | |
| 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 |
| 210.72 Ų | RDKit | |
| LogP | -1.3156999999999992 | RDKit |
| -1.3157 | RDKit | |
| Molar Refractivity | 101.79140000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 403.1413211399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 403.46 g/mol. Edit any field — others recompute live.
